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Posted to commits@daffodil.apache.org by mb...@apache.org on 2018/01/26 16:24:32 UTC
[incubator-daffodil] branch master updated: TDML Runner no longer
strips all attributes.
This is an automated email from the ASF dual-hosted git repository.
mbeckerle pushed a commit to branch master
in repository https://gitbox.apache.org/repos/asf/incubator-daffodil.git
The following commit(s) were added to refs/heads/master by this push:
new 23fbbfa TDML Runner no longer strips all attributes.
23fbbfa is described below
commit 23fbbfa1a10e707411d0d12bc01d8532fda71b33
Author: Mike Beckerle <mb...@tresys.com>
AuthorDate: Tue Sep 12 12:12:16 2017 -0400
TDML Runner no longer strips all attributes.
Modified tests that were using type="..." instead of xsi:type="..."
XMLUtils for comparison of test results modified to ignore dafint, and
xsi:type, but preserve all other attributes.
Moved working test test_testNoRootUnnecessaryBinding to scala/test.
DAFFODIL-1846
---
daffodil-core/src/test/resources/bmp/pixeldata.xml | 2 +-
.../edu/illinois/ncsa/daffodil/xsd/dafint.xsd | 3 +-
.../edu/illinois/ncsa/daffodil/xsd/xml.xsd | 3 +-
.../edu/illinois/ncsa/daffodil/xml/XMLUtils.scala | 35 +-
.../ncsa/daffodil/xml/test/unit/TestXMLUtils.scala | 4 +-
daffodil-tdml/src/main/scala-debug/.keep | 0
.../illinois/ncsa/daffodil/tdml/TDMLRunner.scala | 55 +-
.../ncsa/daffodil/tdml/TestTDMLRunner.scala | 2 +-
.../ncsa/daffodil/tdml/TestTDMLUnparseCases.scala | 2 +-
.../test-suite/tresys-contributed/AG.tdml | 6 +-
.../test-suite/tresys-contributed/AM.tdml | 4 +-
.../test-suite/tresys-contributed/AT.tdml | 27526 +++++++++----------
.../test-suite/tresys-contributed/AU.tdml | 16 +-
.../test-suite/tresys-contributed/AV000.tdml | 170 +-
.../test-suite/tresys-contributed/AV001.tdml | 162 +-
.../test-suite/tresys-contributed/AV002.tdml | 236 +-
.../test-suite/tresys-contributed/AV003.tdml | 208 +-
.../test-suite/tresys-contributed/AY.tdml | 12 +-
.../test-suite/tresys-contributed/BD.tdml | 8 +-
.../ncsa/daffodil/section05/simple_types/AJ.tdml | 16 +-
.../ncsa/daffodil/section05/simple_types/AK.tdml | 32 +-
.../ncsa/daffodil/section05/simple_types/AL.tdml | 4 +-
.../daffodil/section05/simple_types/Boolean.tdml | 28 +-
.../section05/simple_types/SimpleTypes.tdml | 14 +-
.../external_variables/external_variables.tdml | 20 +-
.../daffodil/section07/variables/variables.tdml | 12 +-
.../daffodil/section07/variables/variables_01.tdml | 6 +-
.../ncsa/daffodil/section12/lengthKind/AN.tdml | 14 +-
.../section14/sequence_groups/SequenceGroup.tdml | 230 +-
.../section17/calc_value_properties/AA.tdml | 8 +-
.../section17/calc_value_properties/AQ.tdml | 8 +-
.../section17/calc_value_properties/AR.tdml | 12 +-
.../TestExternalVariablesDebug.scala | 57 -
.../TestExternalVariablesNew.scala | 10 +
eclipse-projects/tdml/.classpath | 212 +-
35 files changed, 14552 insertions(+), 14585 deletions(-)
diff --git a/daffodil-core/src/test/resources/bmp/pixeldata.xml b/daffodil-core/src/test/resources/bmp/pixeldata.xml
index 87691b1..3687f33 100644
--- a/daffodil-core/src/test/resources/bmp/pixeldata.xml
+++ b/daffodil-core/src/test/resources/bmp/pixeldata.xml
@@ -1 +1 @@
-<PixelData type="xsd:hexBinary">AB103294039FFFFF8300</PixelData>
\ No newline at end of file
+<PixelData xsi:type="xsd:hexBinary">AB103294039FFFFF8300</PixelData>
\ No newline at end of file
diff --git a/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/dafint.xsd b/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/dafint.xsd
index 33d1631..cef5bd0 100644
--- a/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/dafint.xsd
+++ b/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/dafint.xsd
@@ -2,7 +2,8 @@
<xsd:schema xmlns:xsd="http://www.w3.org/2001/XMLSchema"
attributeFormDefault="unqualified" elementFormDefault="qualified"
targetNamespace="urn:ogf:dfdl:2013:imp:opensource.ncsa.illinois.edu:2012:int"
- xmlns:dafint="urn:ogf:dfdl:2013:imp:opensource.ncsa.illinois.edu:2012:int">
+ xmlns:dafint="urn:ogf:dfdl:2013:imp:opensource.ncsa.illinois.edu:2012:int"
+ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<!--
This schema is for daffodil-specific internal use attribute definitions.
-->
diff --git a/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/xml.xsd b/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/xml.xsd
index c86f6cc..f484b4e 100644
--- a/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/xml.xsd
+++ b/daffodil-lib/src/main/resources/edu/illinois/ncsa/daffodil/xsd/xml.xsd
@@ -1,6 +1,7 @@
<?xml version='1.0'?>
<xs:schema targetNamespace="http://www.w3.org/XML/1998/namespace"
- xmlns:xs="http://www.w3.org/2001/XMLSchema" xml:lang="en">
+ xmlns:xs="http://www.w3.org/2001/XMLSchema" xml:lang="en"
+ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<xs:annotation>
<xs:documentation>
diff --git a/daffodil-lib/src/main/scala/edu/illinois/ncsa/daffodil/xml/XMLUtils.scala b/daffodil-lib/src/main/scala/edu/illinois/ncsa/daffodil/xml/XMLUtils.scala
index c86f959..c73fa91 100644
--- a/daffodil-lib/src/main/scala/edu/illinois/ncsa/daffodil/xml/XMLUtils.scala
+++ b/daffodil-lib/src/main/scala/edu/illinois/ncsa/daffodil/xml/XMLUtils.scala
@@ -557,7 +557,10 @@ object XMLUtils {
}
/**
- * Removes attributes associated xmlns quasi-attributes.
+ * Removes attributes that we want to ignore when comparing
+ * infosets.
+ *
+ * Removes dafint namespace attributes such as dafint:line and dafint:col.
*
* If a sequence of namespaces are given, only those attributes and scopes in
* those namepsaces are removed. Otherwise, all attributes and scopes (aside
@@ -568,8 +571,10 @@ object XMLUtils {
* If a scope is given, it will be used for a child element if the
* childs filtered scope is the same as the scope.
*
- * Also strips out comments and mixed whitespace nodes. Throws an exception
- * if it contains mixed non-whitespace nodes.
+ * Also strips out comments and mixed whitespace nodes, and coalesces
+ * adjacent text nodes.
+ *
+ * Throws an exception if it contains mixed non-whitespace nodes.
*/
def removeAttributes(n: Node, ns: Seq[NS] = Seq[NS](), parentScope: Option[NamespaceBinding] = None): Node = {
val res1 = removeAttributes1(n, ns, parentScope).asInstanceOf[scala.xml.Node]
@@ -581,12 +586,11 @@ object XMLUtils {
/**
* removes insignificant whitespace from between elements
*/
+
private def removeMixedWhitespace(ns: Node): Node = {
if (!ns.isInstanceOf[Elem]) return ns
-
val e = ns.asInstanceOf[Elem]
val children = e.child
-
val noMixedChildren =
if (children.exists(_.isInstanceOf[Elem])) {
children.filter {
@@ -605,6 +609,7 @@ object XMLUtils {
case _ => true
}
}
+
val res =
if (noMixedChildren eq children) e
else e.copy(child = noMixedChildren)
@@ -671,13 +676,21 @@ object XMLUtils {
case xsiNilAttr @ PrefixedAttribute("xsi", "nil", Text("true"), _) if (xsiNilAttr.getNamespace(e) == null) => {
true
}
- case attr => {
- if (ns.length > 0) {
- !ns.contains(NS(attr.getNamespace(e)))
- } else {
- false
- }
+ case dafIntAttr @ PrefixedAttribute(pre, _, _, _) if (pre ne null) && (dafIntAttr.getNamespace(e) == XMLUtils.DAFFODIL_INTERNAL_NAMESPACE.toString) => {
+ Assert.invariant(pre != "")
+ false // drop dafint attributes.
}
+ case xsiTypeAttr @ PrefixedAttribute(_, "type", _, _) if (NS(xsiTypeAttr.getNamespace(e)) == XMLUtils.XSI_NAMESPACE) =>
+ false // drop xsi:type attributes for now. Such time as we add
+ // support for them, we would need to not remove them.
+ // TODO: actually check xsi:type attributes are correct - but this
+ // requires schema-aware comparison.
+ case xsiTypeAttr @ PrefixedAttribute("xsi", "type", _, _) =>
+ false // drop xsi:type attributes for now. Even if prefix xsi is not defined.
+ // This just avoids having to edit many tests to add in the xmlns:xsi=....
+ // namespace declaration.
+ case attr =>
+ true // keep all other attributes
}
}
diff --git a/daffodil-lib/src/test/scala/edu/illinois/ncsa/daffodil/xml/test/unit/TestXMLUtils.scala b/daffodil-lib/src/test/scala/edu/illinois/ncsa/daffodil/xml/test/unit/TestXMLUtils.scala
index 4136e8e..3eb3300 100644
--- a/daffodil-lib/src/test/scala/edu/illinois/ncsa/daffodil/xml/test/unit/TestXMLUtils.scala
+++ b/daffodil-lib/src/test/scala/edu/illinois/ncsa/daffodil/xml/test/unit/TestXMLUtils.scala
@@ -88,7 +88,7 @@ class TestXMLUtils {
@Test def testNilDiff1() {
val d1 = <a xmlns:xsi={ XMLUtils.XSI_NAMESPACE } xsi:nil="true" foo="bar"/>
- val d2 = <a baz="quuxly"/>
+ val d2 = <a dafint:col="30" xmlns:dafint={ XMLUtils.INT_NS }/>
val d1NoA = XMLUtils.removeAttributes(d1)
val d2NoA = XMLUtils.removeAttributes(d2)
val diffs = XMLUtils.computeDiff(d1NoA, d2NoA)
@@ -137,7 +137,7 @@ class TestXMLUtils {
@Test def testRemoveAttributes1() {
val xml = <test:bar xmlns:test="http://test/" xmlns:test2="http://test2/" xmlns:dafint={ XMLUtils.INT_NS } xmlns:xsi={ XMLUtils.XSI_NAMESPACE }>
- <test2:foo dafint:qaz="qaz" test:raz="raz" xsi:nil="true"/>
+ <test2:foo dafint:qaz="qaz" dafint:line="300" xsi:nil="true"/>
</test:bar>
val res = XMLUtils.removeAttributes(xml)
assertEquals(<bar><foo xsi:nil="true"/></bar>, Utility.trim(res))
diff --git a/daffodil-tdml/src/main/scala-debug/.keep b/daffodil-tdml/src/main/scala-debug/.keep
deleted file mode 100644
index e69de29..0000000
diff --git a/daffodil-tdml/src/main/scala/edu/illinois/ncsa/daffodil/tdml/TDMLRunner.scala b/daffodil-tdml/src/main/scala/edu/illinois/ncsa/daffodil/tdml/TDMLRunner.scala
index b22b462..5d11ae9 100644
--- a/daffodil-tdml/src/main/scala/edu/illinois/ncsa/daffodil/tdml/TDMLRunner.scala
+++ b/daffodil-tdml/src/main/scala/edu/illinois/ncsa/daffodil/tdml/TDMLRunner.scala
@@ -918,7 +918,7 @@ case class UnparserTestCase(ptc: NodeSeq, parentArg: DFDLTestSuite)
val outStream = new java.io.ByteArrayOutputStream()
val output = java.nio.channels.Channels.newChannel(outStream)
- val infosetXML = inputInfoset.dfdlInfoset.rawContents
+ val infosetXML = inputInfoset.dfdlInfoset.contents
val inputter = new ScalaXMLInfosetInputter(infosetXML)
val actual = processor.unparse(inputter, output).asInstanceOf[UnparseResult]
@@ -998,7 +998,7 @@ case class UnparserTestCase(ptc: NodeSeq, parentArg: DFDLTestSuite)
else {
val outStream = new java.io.ByteArrayOutputStream()
val output = java.nio.channels.Channels.newChannel(outStream)
- val infosetXML = inputInfoset.dfdlInfoset.rawContents
+ val infosetXML = inputInfoset.dfdlInfoset.contents
val inputter = new ScalaXMLInfosetInputter(infosetXML)
val actual = processor.unparse(inputter, output)
output.close()
@@ -1041,12 +1041,12 @@ case class UnparserTestCase(ptc: NodeSeq, parentArg: DFDLTestSuite)
object VerifyTestCase {
def verifyParserTestData(actual: Node, infoset: Infoset) {
- //
- // Attributes on the XML like xsi:type and also namespaces (I think) are
- // making things fail these comparisons, so we strip all attributes off (since DFDL doesn't
- // use attributes at all)
- //
- val actualNoAttrs = XMLUtils.removeAttributes(actual)
+
+ val actualForCompare = XMLUtils.removeAttributes(actual)
+
+ // For debug
+ // scala.xml.XML.save("/tmp/actual.out.xml", actual, "utf-8")
+
//
// Would be great to validate the actuals against the DFDL schema, used as
// an XML schema on the returned infoset XML.
@@ -1066,16 +1066,15 @@ object VerifyTestCase {
// an element with a string as its value. It's an element with several text nodes as
// its values.
//
- // so we run the expected stuff through the same converters that were used to
- // convert the actual.
- // val expected = XMLUtils.element2ElemTDML(XMLUtils.elem2ElementTDML(infoset.contents)) //val expected = XMLUtils.element2Elem(XMLUtils.elem2Element(infoset.contents))
+ // so we run the expected stuff through the same conditioners as the actual
+ // data so that they are properly comparable.
+ //
+
val expected = infoset.contents
- // infoset.contents already has attributes removed.
- // however, we call removeAttributes anyway because of the way it collapses
- // multiple strings within a text node.
- val expectedNoAttrs = XMLUtils.removeAttributes(XMLUtils.convertPCDataToText(expected))
- XMLUtils.compareAndReport(expectedNoAttrs, actualNoAttrs)
+ val expectedForCompare = XMLUtils.removeAttributes(XMLUtils.convertPCDataToText(expected))
+
+ XMLUtils.compareAndReport(expectedForCompare, actualForCompare)
}
def verifyUnparserTestData(expectedData: DFDL.Input, actualOutStream: java.io.ByteArrayOutputStream) {
@@ -1774,33 +1773,11 @@ case class DFDLInfoset(di: Node, parent: Infoset) {
}
}
- val rawContents = {
+ val contents = {
Assert.usage(infosetNodeSeq.size == 1, "dfdlInfoset element must contain a single root element")
val c = infosetNodeSeq(0)
c
}
-
- val Seq(contents) = {
- val c = rawContents
- val expected = c // Utility.trim(c) // must be exactly one root element in here.
- val expectedNoAttrs = try {
- XMLUtils.removeAttributes(expected)
- } catch {
- case e: Exception => throw new TDMLException(e)
- }
- //
- // Let's validate the expected content against the schema
- // Just to be sure they don't drift.
- //
- // val ptc = parent.parent
- // val schemaNode = ptc.findModel(ptc.model)
- //
- // This is causing trouble, with the stripped attributes, etc.
- // TODO: Fix so we can validate these expected results against
- // the DFDL schema used as a XSD for the expected infoset XML.
- //
- expectedNoAttrs
- }
}
abstract class ErrorWarningBase(n: NodeSeq, parent: TestCase) {
diff --git a/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLRunner.scala b/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLRunner.scala
index 7cd84bb..690481a 100644
--- a/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLRunner.scala
+++ b/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLRunner.scala
@@ -200,7 +200,7 @@ class TestTDMLRunner {
<document>0123</document>
<infoset>
<dfdlInfoset xmlns:xs={ xsd } xmlns:xsi={ xsi }>
- <byte1 xsi:type="xs:byte">123</byte1>
+ <byte1>123</byte1>
</dfdlInfoset>
</infoset>
</parserTestCase>
diff --git a/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLUnparseCases.scala b/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLUnparseCases.scala
index 1d86968..dabb3fe 100644
--- a/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLUnparseCases.scala
+++ b/daffodil-tdml/src/test/scala/edu/illinois/ncsa/daffodil/tdml/TestTDMLUnparseCases.scala
@@ -69,7 +69,7 @@ class TestTDMLUnparseCases {
tc.document
val is = tc.inputInfoset
// println(is)
- val bar = is.dfdlInfoset.rawContents
+ val bar = is.dfdlInfoset.contents
val scala.xml.Elem(pre, label, _, _, _) = bar
assertEquals("ex", pre)
assertEquals("bar", label)
diff --git a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AG.tdml b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AG.tdml
index 383440b..1cdaff7 100644
--- a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AG.tdml
+++ b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AG.tdml
@@ -13,7 +13,7 @@ zone 1
<infoset>
<dfdlInfoset>
<allZones xmlns="http://example.com" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
- <zone1 type="xsd:string">zone 1</zone1>
+ <zone1 xsi:type="xsd:string">zone 1</zone1>
</allZones>
</dfdlInfoset>
</infoset>
@@ -28,7 +28,7 @@ zone 2
<infoset>
<dfdlInfoset>
<allZones xmlns="http://example.com" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
- <zone2 type="xsd:string">zone 2</zone2>
+ <zone2 xsi:type="xsd:string">zone 2</zone2>
</allZones>
</dfdlInfoset>
</infoset>
@@ -43,7 +43,7 @@ zone 3
<infoset>
<dfdlInfoset>
<allZones xmlns="http://example.com" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
- <zone3 type="xsd:string">zone 3</zone3>
+ <zone3 xsi:type="xsd:string">zone 3</zone3>
</allZones>
</dfdlInfoset>
</infoset>
diff --git a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AM.tdml b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AM.tdml
index 3f433dc..67b1cc9 100644
--- a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AM.tdml
+++ b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AM.tdml
@@ -51,7 +51,7 @@
<mimeType xmlns="http://www.example.org/example1/"
xmlns:xsd="http://www.w3.org/2001/XMLSchema">
<mime>
- <type type="xsd:string">image/gif</type>
+ <type xsi:type="xsd:string">image/gif</type>
</mime>
</mimeType>
</dfdlInfoset>
@@ -116,7 +116,7 @@
<mimeType xmlns="http://www.example.org/example1/"
xmlns:xsd="http://www.w3.org/2001/XMLSchema">
<mime>
- <type type="xsd:string">image/jpeg</type>
+ <type xsi:type="xsd:string">image/jpeg</type>
</mime>
</mimeType>
</dfdlInfoset>
diff --git a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.tdml b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.tdml
index 132b132..d46cd2b 100644
--- a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.tdml
+++ b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.tdml
@@ -1307,23034 +1307,23034 @@ frame
<infoset>
<dfdlInfoset>
<PRP xmlns="http://www.example.org/example1/" xmlns:tns="http://www.example.org/example1/" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:dfdl="http://www.ogf.org/dfdl/dfdl-1.0">
- <occurs type="xsd:int">79</occurs>
- <date type="xsd:dateTime">2005-06-06T13:38:32</date>
- <unknownnum1 type="xsd:int">1</unknownnum1>
- <unknownnum2 type="xsd:int">0</unknownnum2>
+ <occurs xsi:type="xsd:int">79</occurs>
+ <date xsi:type="xsd:dateTime">2005-06-06T13:38:32</date>
+ <unknownnum1 xsi:type="xsd:int">1</unknownnum1>
+ <unknownnum2 xsi:type="xsd:int">0</unknownnum2>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">100.23</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">100.23</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.09976</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.09976</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">84951</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">84951</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4129</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4129</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">144222</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">144222</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.9411</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.9411</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">935.091</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">935.091</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-62063300</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-62063300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999944</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999944</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">263.227</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">263.227</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">260.023</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">260.023</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">287.986</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">287.986</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00053</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00053</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00053</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00053</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-109623</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-109623</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17977.8</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17977.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74703.3</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74703.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">21568.5</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">21568.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-53134.8</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-53134.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-110417</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-110417</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">18982.9</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">18982.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">12628.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">12628.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.626472</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.626472</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10181.2</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10181.2</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105.374</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105.374</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-146.303</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-146.303</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2734.99</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2734.99</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9324.75</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9324.75</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1067.85</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1067.85</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2475.07</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2475.07</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1535.14</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1535.14</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7396</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7396</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-29080900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-29080900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">308199</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">308199</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-304591</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-304591</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-21544600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-21544600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-24530600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-24530600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">9012430</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">9012430</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">17612100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">17612100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">12607600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">12607600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-8451760</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-8451760</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3200.69</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3200.69</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-32.6574</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-32.6574</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-92.9464</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-92.9464</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-32.6574</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-32.6574</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3068.17</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3068.17</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">51.7795</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">51.7795</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-92.9464</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-92.9464</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">51.7795</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">51.7795</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3148.73</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3148.73</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15903</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15903</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15903</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15903</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15903</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15903</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14150.3</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14150.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1255.45</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1255.45</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4268.54</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4268.54</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-462.525</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-462.525</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">677.627</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">677.627</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1398.47</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1398.47</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2237.84</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2237.84</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">712.871</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">712.871</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9091.38</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9091.38</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1255.45</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1255.45</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14150.3</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14150.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2704.51</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2704.51</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3653.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3653.1</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">200</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">200</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.199</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.199</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">84908</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">84908</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4241</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4241</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">136794</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">136794</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.7396</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.7396</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">937.718</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">937.718</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-35996000</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-35996000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999967</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999967</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">284.092</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">284.092</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">283.086</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">283.086</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">291.864</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">291.864</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00056</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00056</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00056</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00056</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-109407</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-109407</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17888.9</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17888.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75502.2</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75502.2</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">23278.1</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">23278.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-52224.1</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-52224.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-108873</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-108873</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">18496.8</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">18496.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11523</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11523</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000012</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000012</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999981</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999981</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.641318</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.641318</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6561.32</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6561.32</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1212.51</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1212.51</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1120.96</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1120.96</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">290.06</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">290.06</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6663.79</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6663.79</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1138.51</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1138.51</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">604.255</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">604.255</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">295.595</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">295.595</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10551.7</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10551.7</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-1829510</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-1829510</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-8983330</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-8983330</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-9862730</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-9862730</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-1866190</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-1866190</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-562440</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-562440</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-8961970</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-8961970</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-5876100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-5876100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-2458500</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-2458500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-33604000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-33604000</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3162.1</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3162.1</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24.0918</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24.0918</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-78.6727</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-78.6727</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24.0918</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24.0918</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3295.45</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3295.45</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-11.5251</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-11.5251</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-78.6727</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-78.6727</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-11.5251</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-11.5251</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3098.13</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3098.13</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15515</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15515</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15515</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15515</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15515</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15515</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14370.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14370.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1184.91</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1184.91</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5472.87</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5472.87</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-187.422</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-187.422</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">800.795</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">800.795</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1468.28</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1468.28</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2223.46</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2223.46</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">764.425</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">764.425</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9187.55</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9187.55</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1184.91</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1184.91</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14370.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14370.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2740.93</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2740.93</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3940.64</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3940.64</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">300</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">300</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.299</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.299</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">85024</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">85024</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4303</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4303</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">134694</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">134694</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.4826</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.4826</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">941.09</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">941.09</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-68508800</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-68508800</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999938</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999938</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">292.699</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">292.699</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">292.156</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">292.156</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">296.888</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">296.888</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00002</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00002</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00002</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00002</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107320</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107320</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16582.8</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16582.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74812.1</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74812.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">23983.3</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">23983.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50828.8</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50828.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-106326</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-106326</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17069.2</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17069.2</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11386.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11386.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.62332</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.62332</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11418.6</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11418.6</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-905.704</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-905.704</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-29.9011</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-29.9011</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1235.2</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1235.2</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7080.09</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7080.09</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1578.18</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1578.18</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1233.02</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1233.02</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">838.277</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">838.277</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9603.76</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9603.76</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-38917700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-38917700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">6688600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">6688600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">783568</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">783568</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-9888340</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-9888340</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-4579550</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-4579550</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-11526800</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-11526800</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">10099300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">10099300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-5797750</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-5797750</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-25011600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-25011600</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3196.22</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3196.22</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-20.9374</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-20.9374</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">35.6481</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">35.6481</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-20.9374</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-20.9374</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3244.32</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3244.32</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.7504</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.7504</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">35.6481</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">35.6481</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.7504</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.7504</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3186.77</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3186.77</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15018</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15018</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15018</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15018</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.15018</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.15018</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14294.8</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14294.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1046.92</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1046.92</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5889.08</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5889.08</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-269.536</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-269.536</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">796.237</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">796.237</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1496.12</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1496.12</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2246.37</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2246.37</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">830.144</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">830.144</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9068.77</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9068.77</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1046.92</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1046.92</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14294.8</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14294.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2788.11</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2788.11</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3983.42</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3983.42</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">400</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">400</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.399</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.399</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">85088</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">85088</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4369</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4369</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">131682</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">131682</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.342</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.342</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">942.944</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">942.944</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-33048100</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-33048100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.99997</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.99997</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">302.545</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">302.545</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">302.786</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">302.786</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">300.685</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">300.685</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00004</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00004</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00004</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00004</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-109226</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-109226</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17726.6</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17726.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75029.4</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75029.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24790.1</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24790.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50239.3</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50239.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107699</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107699</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">18159.8</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">18159.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11916.7</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11916.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999977</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999977</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.618362</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.618362</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8308.81</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8308.81</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1331.13</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1331.13</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-101.259</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-101.259</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-699.52</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-699.52</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">5753.26</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">5753.26</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1502.48</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1502.48</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-364.729</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-364.729</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1398.87</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1398.87</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9277.94</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9277.94</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-13506200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-13506200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">9560020</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">9560020</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">1266340</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">1266340</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">4659730</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">4659730</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">5858030</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">5858030</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">10773900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">10773900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">3310470</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">3310470</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">9970090</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">9970090</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-25400000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-25400000</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3283.99</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3283.99</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49.4607</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49.4607</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">30.9807</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">30.9807</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49.4607</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49.4607</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3254.15</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3254.15</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-56.9073</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-56.9073</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">30.9807</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">30.9807</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-56.9073</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-56.9073</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3002.05</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3002.05</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14746</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14746</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14746</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14746</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14746</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14746</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14338</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14338</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1024.02</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1024.02</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6391.72</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6391.72</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-193.961</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-193.961</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">916.397</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">916.397</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1497.68</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1497.68</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2139.56</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2139.56</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">784.785</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">784.785</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9080.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9080.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1024.02</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1024.02</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14338</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14338</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2823.78</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2823.78</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4235.54</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4235.54</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">500</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">500</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.499</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.499</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">85250</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">85250</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4404</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4404</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">130525</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">130525</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.2636</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.2636</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">943.981</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">943.981</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-17127200</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-17127200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999984</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999984</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">295.347</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">295.347</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">296.52</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">296.52</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">286.281</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">286.281</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00001</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00001</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00001</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00001</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-108554</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-108554</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17500.4</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17500.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-73995</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-73995</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24200.3</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24200.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49794.7</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49794.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-106997</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-106997</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">18077.5</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">18077.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">12334.5</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">12334.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000012</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000012</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999981</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999981</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.618506</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.618506</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7970.2</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7970.2</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-138.738</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-138.738</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">558.681</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">558.681</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-366.469</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-366.469</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7604.04</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7604.04</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1000.44</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1000.44</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2831.79</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2831.79</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-797.684</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-797.684</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">5795.85</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">5795.85</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-12065300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-12065300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">636928</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">636928</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-3936330</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-3936330</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">2405740</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">2405740</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-8311590</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-8311590</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-7695770</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-7695770</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">22397900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">22397900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">6270470</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">6270470</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">3249720</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">3249720</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3208.41</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3208.41</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-28.3677</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-28.3677</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">25.9434</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">25.9434</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-28.3677</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-28.3677</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3266.97</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3266.97</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">4.81266</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">4.81266</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">25.9434</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">25.9434</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">4.81266</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">4.81266</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3107.12</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3107.12</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14594</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14594</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14594</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14594</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14594</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14594</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14197</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14197</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1077.88</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1077.88</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6443.92</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6443.92</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-218.788</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-218.788</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">901.567</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">901.567</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1653.96</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1653.96</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2168.85</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2168.85</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">719.569</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">719.569</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8962.08</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8962.08</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1077.88</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1077.88</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14197</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14197</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2688.5</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2688.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4200.2</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4200.2</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">600</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">600</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.599</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.599</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">85421</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">85421</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4343</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4343</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">131663</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">131663</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">71.2003</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">71.2003</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">944.821</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">944.821</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-13779400</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-13779400</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999987</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999987</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">294.305</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">294.305</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">295.947</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">295.947</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">281.624</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">281.624</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00008</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00008</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1.00008</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1.00008</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107817</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107817</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17210.3</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17210.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74060</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74060</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24114.9</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24114.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49945.1</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49945.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105854</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105854</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17765.8</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17765.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11783.5</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11783.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999977</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999977</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.619812</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.619812</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7090.17</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7090.17</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1095.95</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1095.95</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3431.48</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3431.48</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-910.462</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-910.462</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">5678.85</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">5678.85</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-331.568</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-331.568</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2761.92</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2761.92</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3394.36</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3394.36</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7632.42</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7632.42</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-7981420</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-7981420</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-7627570</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-7627570</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">27047100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">27047100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">7970380</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">7970380</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">5509610</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">5509610</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">1671320</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">1671320</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-21100800</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-21100800</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">25481600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">25481600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-11307600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-11307600</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3031.75</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3031.75</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">57.3963</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">57.3963</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">23.8333</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">23.8333</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">57.3963</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">57.3963</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3193.78</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3193.78</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-58.2901</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-58.2901</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">23.8333</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">23.8333</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-58.2901</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-58.2901</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3088.94</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3088.94</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14471</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14471</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14471</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14471</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14471</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14471</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14291.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14291.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1054.74</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1054.74</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6715.58</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6715.58</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-271.859</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-271.859</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">862.866</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">862.866</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1711.14</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1711.14</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2189.61</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2189.61</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">771.097</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">771.097</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8921.65</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8921.65</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1054.74</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1054.74</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14291.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14291.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2644.77</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2644.77</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4383.67</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4383.67</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">700</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">700</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.699</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.699</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">85811</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">85811</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4315</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4315</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">133990</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">133990</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">70.9692</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">70.9692</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">947.898</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">947.898</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-53916700</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-53916700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999951</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999951</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">299.757</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">299.757</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">300.863</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">300.863</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">291.215</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">291.215</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999997</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999997</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999997</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999997</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107583</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107583</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16848.4</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16848.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74189.3</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74189.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24561.6</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24561.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49627.7</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49627.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105503</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105503</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17322.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17322.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11798.9</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11798.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999977</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999977</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.620826</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.620826</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6628.41</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6628.41</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1486.46</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1486.46</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3559.21</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3559.21</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-555.922</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-555.922</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9141.48</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9141.48</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1097.64</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1097.64</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2593.43</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2593.43</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3380.41</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3380.41</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9656.31</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9656.31</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-2724390</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-2724390</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">11921200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">11921200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">27540200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">27540200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">4663780</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">4663780</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-23980600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-23980600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">8086620</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">8086620</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">20008000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">20008000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">25890200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">25890200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-27211800</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-27211800</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3139.54</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3139.54</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">21.0343</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">21.0343</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14.002</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14.002</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">21.0343</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">21.0343</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3033.34</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3033.34</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-30.3867</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-30.3867</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14.002</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14.002</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-30.3867</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-30.3867</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3083.61</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3083.61</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14022</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14022</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14022</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14022</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.14022</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.14022</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14246.3</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14246.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1069.66</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1069.66</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6863.32</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6863.32</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-187.594</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-187.594</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">895.461</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">895.461</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1675.05</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1675.05</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2176.2</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2176.2</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">783.582</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">783.582</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8907.94</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8907.94</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1069.66</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1069.66</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14246.3</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14246.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2734.84</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2734.84</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4403.21</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4403.21</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">800</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">800</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.799</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.799</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">86137</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">86137</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4301</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4301</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">136262</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">136262</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">70.7075</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">70.7075</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">951.406</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">951.406</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-16657200</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-16657200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999985</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999985</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">298.639</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">298.639</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">299.235</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">299.235</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">294.03</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">294.03</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999973</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999973</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999973</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999973</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107613</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107613</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17010.1</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17010.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74052.1</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74052.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24470</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24470</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49582.1</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49582.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105599</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105599</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17520.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17520.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11968.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11968.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000016</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000016</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999974</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999974</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.626156</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.626156</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10532.3</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10532.3</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1154.1</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1154.1</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1289.86</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1289.86</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-155.629</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-155.629</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6721.81</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6721.81</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2358.78</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2358.78</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3198.36</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3198.36</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2363.75</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2363.75</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2835.17</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2835.17</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-33088300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-33088300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-10620900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-10620900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-9399870</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-9399870</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-368018</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-368018</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-7503320</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-7503320</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">17805700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">17805700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-24340000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-24340000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-19163300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-19163300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">23934400</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">23934400</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3152.75</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3152.75</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-101.32</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-101.32</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.5469</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.5469</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-101.32</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-101.32</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2881.66</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2881.66</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.1139</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.1139</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.5469</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.5469</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.1139</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.1139</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2946.31</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2946.31</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.13512</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.13512</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.13512</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.13512</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.13512</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.13512</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14391.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14391.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1068.37</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1068.37</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6641.82</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6641.82</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-236.398</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-236.398</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">809.756</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">809.756</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1663.03</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1663.03</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2109.51</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2109.51</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">794.78</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">794.78</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8897.5</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8897.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1068.37</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1068.37</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14391.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14391.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2761.27</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2761.27</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4624.05</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4624.05</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">900</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">900</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.899</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.899</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">86493</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">86493</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4385</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4385</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">133218</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">133218</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">70.3119</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">70.3119</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">956.758</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">956.758</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-58254300</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-58254300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999947</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999947</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">303.037</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">303.037</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">303.29</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">303.29</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">301.079</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">301.079</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999909</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999909</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999909</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999909</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107630</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107630</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16741.3</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16741.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74557.4</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74557.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24830.4</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24830.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49727.1</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49727.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105372</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105372</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17326.8</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17326.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11855.7</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11855.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.624178</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.624178</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11792.1</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11792.1</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">519.854</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">519.854</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1323.53</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1323.53</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-295.601</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-295.601</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9103.84</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9103.84</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">337.091</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">337.091</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">372.113</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">372.113</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1217.78</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1217.78</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">4724.09</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">4724.09</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-43850700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-43850700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-1083290</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-1083290</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-8903140</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-8903140</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">5335940</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">5335940</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-25644300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-25644300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-2721010</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-2721010</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-1413610</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-1413610</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-9653760</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-9653760</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">11240700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">11240700</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3110.78</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3110.78</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">191.12</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">191.12</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">96.2684</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">96.2684</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">191.12</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">191.12</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2923.08</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2923.08</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4.28385</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4.28385</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">96.2684</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">96.2684</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4.28385</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4.28385</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3076.02</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3076.02</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1274</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1274</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1274</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1274</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1274</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1274</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14569.7</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14569.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1149.28</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1149.28</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-6818.64</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-6818.64</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-238.951</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-238.951</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">801.318</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">801.318</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1607.06</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1607.06</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2066.99</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2066.99</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">802.695</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">802.695</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9008.96</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9008.96</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1149.28</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1149.28</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14569.7</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14569.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2827.47</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2827.47</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4960.8</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4960.8</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1000</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1000</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">0.999</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">0.999</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">86862</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">86862</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4460</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4460</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">134471</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">134471</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">69.955</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">69.955</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">961.639</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">961.639</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-34172300</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-34172300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999969</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999969</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">300.778</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">300.778</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">301.675</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">301.675</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">293.848</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">293.848</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999966</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999966</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999966</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999966</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107504</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107504</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16768.6</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16768.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74517.8</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74517.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24645.3</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24645.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-49872.5</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-49872.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105147</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105147</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17365.2</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17365.2</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11690.8</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11690.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.627654</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.627654</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10038.9</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10038.9</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">575.26</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">575.26</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2279.16</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2279.16</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-450.544</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-450.544</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">5724.72</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">5724.72</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3207.6</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3207.6</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3062.97</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3062.97</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3149.49</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3149.49</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6559.64</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6559.64</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-30753600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-30753600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-3868900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-3868900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">16811300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">16811300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">4247560</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">4247560</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">269287</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">269287</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-24676500</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-24676500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-25457200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-25457200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">25622700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">25622700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-3687920</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-3687920</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3076.06</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3076.06</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">43.1436</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">43.1436</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-77.2264</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-77.2264</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">43.1436</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">43.1436</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2879.38</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2879.38</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.4241</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.4241</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-77.2264</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-77.2264</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">44.4241</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">44.4241</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3046.77</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3046.77</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1204</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1204</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1204</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1204</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.1204</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.1204</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14542</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14542</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1165.82</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1165.82</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7004.32</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7004.32</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-219.936</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-219.936</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">895.645</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">895.645</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1597.53</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1597.53</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2033.65</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2033.65</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">789.213</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">789.213</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9067.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9067.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1165.82</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1165.82</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14542</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14542</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2759.56</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2759.56</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4936.01</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4936.01</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1100</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1100</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.099</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.099</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">87112</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">87112</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4479</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4479</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">134998</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">134998</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">69.615</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">69.615</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">966.336</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">966.336</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-97637500</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-97637500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999911</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999911</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">302.268</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">302.268</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">305.091</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">305.091</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">280.463</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">280.463</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999898</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999898</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999898</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999898</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107422</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107422</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16245.9</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16245.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-74839.1</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-74839.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24767.4</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24767.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50071.7</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50071.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-104978</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-104978</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16885.3</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16885.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11799.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11799.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.643948</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.643948</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">13438.4</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">13438.4</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2625.73</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2625.73</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1509.76</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1509.76</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-332.236</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-332.236</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9262.29</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9262.29</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">314.654</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">314.654</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-53.969</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-53.969</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2709.95</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2709.95</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7575.78</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7575.78</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-58873100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-58873100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">20198800</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">20198800</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">11652000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">11652000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">1964360</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">1964360</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-27073500</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-27073500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-2702870</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-2702870</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">77720.5</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">77720.5</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-21746600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-21746600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-11690900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-11690900</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3016.72</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3016.72</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.5809</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.5809</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-22.0967</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-22.0967</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.5809</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.5809</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2928.52</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2928.52</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-12.6542</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-12.6542</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-22.0967</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-22.0967</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-12.6542</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-12.6542</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3052.66</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3052.66</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.11372</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.11372</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.11372</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.11372</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.11372</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.11372</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14559.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14559.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1147.75</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1147.75</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7081.04</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7081.04</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-266.128</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-266.128</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">774.501</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">774.501</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1638.07</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1638.07</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2125.44</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2125.44</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">774.456</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">774.456</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9074.05</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9074.05</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1147.75</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1147.75</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14559.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14559.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2633.86</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2633.86</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-4993.92</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-4993.92</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1200</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1200</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.199</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.199</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">87382</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">87382</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4489</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4489</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">136782</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">136782</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">69.4004</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">69.4004</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">969.324</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">969.324</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-61353000</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-61353000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999944</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999944</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">302.776</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">302.776</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">305.469</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">305.469</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">281.978</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">281.978</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999927</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999927</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999927</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999927</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107956</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107956</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16726.1</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16726.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75021.5</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75021.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24809</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24809</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50212.5</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50212.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105195</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105195</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17283.4</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17283.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11728.9</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11728.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.62876</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.62876</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8086.99</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8086.99</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2415.65</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2415.65</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2301.9</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2301.9</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1973.1</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1973.1</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7240.21</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7240.21</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">4008.74</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">4008.74</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-900.062</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-900.062</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-322.693</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-322.693</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10364.9</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10364.9</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-17363100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-17363100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">20077900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">20077900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">20550600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">20550600</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">16548400</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">16548400</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-10552500</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-10552500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-31137900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-31137900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">9370430</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">9370430</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">3406700</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">3406700</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-33437300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-33437300</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2954.94</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2954.94</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">50.927</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">50.927</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">137.433</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">137.433</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">50.927</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">50.927</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2958.53</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2958.53</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">52.2311</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">52.2311</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">137.433</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">137.433</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">52.2311</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">52.2311</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3086.16</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3086.16</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10949</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10949</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10949</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10949</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10949</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10949</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14671.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14671.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1075.03</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1075.03</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7312.72</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7312.72</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-288.285</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-288.285</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">852.263</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">852.263</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1490.96</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1490.96</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2136.3</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2136.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">806.029</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">806.029</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9101.96</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9101.96</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1075.03</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1075.03</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14671.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14671.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2648.1</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2648.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5159.59</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5159.59</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1300</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1300</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.299</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.299</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">87567</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">87567</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4485</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4485</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">137255</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">137255</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">69.153</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">69.153</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">972.793</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">972.793</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-45558900</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-45558900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999959</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999959</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">303.432</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">303.432</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">306.579</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">306.579</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">279.122</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">279.122</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999891</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999891</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999891</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999891</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-108012</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-108012</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16517.7</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16517.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75232.2</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75232.2</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24862.8</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24862.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50369.4</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50369.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105390</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105390</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17302</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17302</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11651.5</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11651.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.630134</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.630134</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7794.3</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7794.3</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-3652.73</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-3652.73</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1066.91</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1066.91</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">286.269</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">286.269</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">6969.86</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">6969.86</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-761.121</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-761.121</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-773.589</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-773.589</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2161.55</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2161.55</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9116.23</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9116.23</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-14433200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-14433200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">28411200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">28411200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">8652480</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">8652480</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-3116460</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-3116460</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-4906150</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-4906150</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">7935030</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">7935030</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">6304730</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">6304730</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-15458000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-15458000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-26219600</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-26219600</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2995.52</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2995.52</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-51.5473</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-51.5473</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7.05542</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7.05542</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-51.5473</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-51.5473</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3178.45</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3178.45</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">115.132</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">115.132</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">7.05542</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">7.05542</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">115.132</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">115.132</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2920.21</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2920.21</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10459</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10459</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10459</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10459</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.10459</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.10459</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14656.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14656.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1208.82</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1208.82</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7226.79</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7226.79</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-345.433</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-345.433</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">843.389</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">843.389</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1623.92</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1623.92</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2142.95</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2142.95</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">769.95</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">769.95</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9140.05</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9140.05</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1208.82</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1208.82</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14656.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14656.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2621.27</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2621.27</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5131.53</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5131.53</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1400</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1400</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.399</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.399</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">88036</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">88036</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4530</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4530</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">137079</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">137079</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">68.8316</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">68.8316</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">977.334</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">977.334</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-34738100</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-34738100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999968</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999968</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">302.347</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">302.347</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">304.882</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">304.882</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">282.765</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">282.765</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.99993</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.99993</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.99993</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.99993</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-108368</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-108368</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16820.4</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16820.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75443.8</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75443.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24773.9</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24773.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50669.9</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50669.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-105476</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-105476</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">17386.7</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">17386.7</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11611.1</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11611.1</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000012</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000012</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999981</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999981</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.6322</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.6322</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">8585.06</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">8585.06</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1820.11</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1820.11</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-260.426</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-260.426</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1729.66</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1729.66</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">4422.8</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">4422.8</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1289.17</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1289.17</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-276.871</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-276.871</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2098.24</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2098.24</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9353.99</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9353.99</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-21229800</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-21229800</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-12210300</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-12210300</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">2720810</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">2720810</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-11482900</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-11482900</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">13852000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">13852000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">9628440</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">9628440</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">2853060</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">2853060</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-17611100</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-17611100</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-27360200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-27360200</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2972.5</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2972.5</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">150.847</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">150.847</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">38.962</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">38.962</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">150.847</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">150.847</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3072.69</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3072.69</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-45.9066</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-45.9066</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">38.962</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">38.962</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-45.9066</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-45.9066</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2975.79</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2975.79</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09823</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09823</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09823</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09823</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09823</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09823</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14611.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14611.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1117.52</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1117.52</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7445.55</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7445.55</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-226.453</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-226.453</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">847.68</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">847.68</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1532.15</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1532.15</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2112.44</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2112.44</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">777.673</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">777.673</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9043.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9043.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1117.52</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1117.52</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14611.6</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14611.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2655.49</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2655.49</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5251.25</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5251.25</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1500</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1500</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.499</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.499</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">88383</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">88383</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4569</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4569</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">137974</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">137974</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">68.5869</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">68.5869</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">980.822</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">980.822</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-105004000</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-105004000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999905</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999905</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">303.074</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">303.074</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">306.321</value>
+ <local_name xsi:type="xsd:string">Temperature solvent</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">306.321</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solute</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">277.993</value>
+ <local_name xsi:type="xsd:string">Temperature solute</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">277.993</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999921</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999921</value>
</number>
<number>
- <local_name type="xsd:string">Temperature scaling solute</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999921</value>
+ <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999921</value>
</number>
<number>
- <local_name type="xsd:string">Energy electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-107806</value>
+ <local_name xsi:type="xsd:string">Energy electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-107806</value>
</number>
<number>
- <local_name type="xsd:string">Energy van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16081.4</value>
+ <local_name xsi:type="xsd:string">Energy van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16081.4</value>
</number>
<number>
- <local_name type="xsd:string">Energy potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-75614.3</value>
+ <local_name xsi:type="xsd:string">Energy potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-75614.3</value>
</number>
<number>
- <local_name type="xsd:string">Energy kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">24833.5</value>
+ <local_name xsi:type="xsd:string">Energy kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">24833.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy total</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-50780.8</value>
+ <local_name xsi:type="xsd:string">Energy total</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-50780.8</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10121.6</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10121.6</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent intra van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent intra van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-104960</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-104960</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent inter van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">16785.5</value>
+ <local_name xsi:type="xsd:string">Energy solvent inter van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">16785.5</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11548.9</value>
+ <local_name xsi:type="xsd:string">Energy solvent bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11548.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent polarization</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent polarization</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solvent kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solvent kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Synchronization time</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.000014</value>
+ <local_name xsi:type="xsd:string">Synchronization time</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.000014</value>
</number>
<number>
- <local_name type="xsd:string">Efficiency load balancing</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999978</value>
+ <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999978</value>
</number>
<number>
- <local_name type="xsd:string">Time per step</local_name>
- <unit_type type="xsd:string">s</unit_type>
- <value type="xsd:float">0.629758</value>
+ <local_name xsi:type="xsd:string">Time per step</local_name>
+ <unit_type xsi:type="xsd:string">s</unit_type>
+ <value xsi:type="xsd:float">0.629758</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">11346.8</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">11346.8</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">448.535</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">448.535</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">535.931</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">535.931</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-783.691</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-783.691</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">10838.9</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">10838.9</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-2253.83</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-2253.83</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1391.63</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1391.63</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-524.424</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-524.424</value>
</number>
<number>
- <local_name type="xsd:string">Virial tensor element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9302.24</value>
+ <local_name xsi:type="xsd:string">Virial tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9302.24</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-41859000</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-41859000</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-4311830</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-4311830</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (1,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-3387090</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-3387090</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">5631760</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">5631760</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-40039500</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-40039500</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (2,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">21229400</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">21229400</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,1)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-10292200</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-10292200</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,2)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">7273780</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">7273780</value>
</number>
<number>
- <local_name type="xsd:string">Pressure tensor element (3,3)</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-23105400</value>
+ <local_name xsi:type="xsd:string">Pressure tensor element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-23105400</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3079.76</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3079.76</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.8972</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.8972</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (1,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">58.0988</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (1,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">58.0988</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-42.8972</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-42.8972</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2938.58</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2938.58</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (2,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">188.478</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (2,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">188.478</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,1)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">58.0988</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,1)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">58.0988</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,2)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">188.478</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,2)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">188.478</value>
</number>
<number>
- <local_name type="xsd:string">Kinetic energy element (3,3)</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">3219.49</value>
+ <local_name xsi:type="xsd:string">Kinetic energy element (3,3)</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">3219.49</value>
</number>
<number>
- <local_name type="xsd:string">Box x-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09336</value>
+ <local_name xsi:type="xsd:string">Box x-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09336</value>
</number>
<number>
- <local_name type="xsd:string">Box y-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09336</value>
+ <local_name xsi:type="xsd:string">Box y-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09336</value>
</number>
<number>
- <local_name type="xsd:string">Box z-dimension</local_name>
- <unit_type type="xsd:string">nm</unit_type>
- <value type="xsd:float">4.09336</value>
+ <local_name xsi:type="xsd:string">Box z-dimension</local_name>
+ <unit_type xsi:type="xsd:string">nm</unit_type>
+ <value xsi:type="xsd:float">4.09336</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14643.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14643.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1192.99</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 intra-van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1192.99</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-7394.42</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent electrostatic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-7394.42</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-275.752</value>
+ <local_name xsi:type="xsd:string">Energy solute 1-solvent van der Waals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-275.752</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 bonds</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">894.824</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 bonds</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">894.824</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 angles</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">1559.61</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 angles</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">1559.61</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 Urey-Bradley</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 proper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2107.34</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 proper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2107.34</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 improper dihedrals</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">0</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 improper dihedrals</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">0</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">764.656</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">764.656</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">9070.46</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic 3rd</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">9070.46</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 van der Waals nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-1192.99</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 van der Waals nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-1192.99</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 electrostatic nb</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-14643.9</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 electrostatic nb</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-14643.9</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 kinetic</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">2610.67</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 kinetic</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">2610.67</value>
</number>
<number>
- <local_name type="xsd:string">Energy solute 1 potential</local_name>
- <unit_type type="xsd:string">kJ/mol</unit_type>
- <value type="xsd:float">-5275.06</value>
+ <local_name xsi:type="xsd:string">Energy solute 1 potential</local_name>
+ <unit_type xsi:type="xsd:string">kJ/mol</unit_type>
+ <value xsi:type="xsd:float">-5275.06</value>
</number>
</frame>
<frame>
<number>
- <local_name type="xsd:string">Step</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1600</value>
+ <local_name xsi:type="xsd:string">Step</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1600</value>
</number>
<number>
- <local_name type="xsd:string">Time</local_name>
- <unit_type type="xsd:string">ps</unit_type>
- <value type="xsd:float">1.599</value>
+ <local_name xsi:type="xsd:string">Time</local_name>
+ <unit_type xsi:type="xsd:string">ps</unit_type>
+ <value xsi:type="xsd:float">1.599</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">88605</value>
+ <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">88605</value>
</number>
<number>
- <local_name type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">4619</value>
+ <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">4619</value>
</number>
<number>
- <local_name type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">138443</value>
+ <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">138443</value>
</number>
<number>
- <local_name type="xsd:string">Number of solvent SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solvent SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Number of solute SHAKE iterations</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">1</value>
+ <local_name xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">1</value>
</number>
<number>
- <local_name type="xsd:string">Volume</local_name>
- <unit_type type="xsd:string">nm**3</unit_type>
- <value type="xsd:float">68.3014</value>
+ <local_name xsi:type="xsd:string">Volume</local_name>
+ <unit_type xsi:type="xsd:string">nm**3</unit_type>
+ <value xsi:type="xsd:float">68.3014</value>
</number>
<number>
- <local_name type="xsd:string">Mass density</local_name>
- <unit_type type="xsd:string">kg/m**3</unit_type>
- <value type="xsd:float">984.921</value>
+ <local_name xsi:type="xsd:string">Mass density</local_name>
+ <unit_type xsi:type="xsd:string">kg/m**3</unit_type>
+ <value xsi:type="xsd:float">984.921</value>
</number>
<number>
- <local_name type="xsd:string">Pressure</local_name>
- <unit_type type="xsd:string">Pa</unit_type>
- <value type="xsd:float">-6948150</value>
+ <local_name xsi:type="xsd:string">Pressure</local_name>
+ <unit_type xsi:type="xsd:string">Pa</unit_type>
+ <value xsi:type="xsd:float">-6948150</value>
</number>
<number>
- <local_name type="xsd:string">Pressure scaling</local_name>
- <unit_type type="xsd:string" />
- <value type="xsd:float">0.999994</value>
+ <local_name xsi:type="xsd:string">Pressure scaling</local_name>
+ <unit_type xsi:type="xsd:string" />
+ <value xsi:type="xsd:float">0.999994</value>
</number>
<number>
- <local_name type="xsd:string">Temperature</local_name>
- <unit_type type="xsd:string">K</unit_type>
- <value type="xsd:float">301.522</value>
+ <local_name xsi:type="xsd:string">Temperature</local_name>
+ <unit_type xsi:type="xsd:string">K</unit_type>
+ <value xsi:type="xsd:float">301.522</value>
</number>
<number>
- <local_name type="xsd:string">Temperature solvent</local_name>
... 29482 lines suppressed ...
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