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Posted to commits@daffodil.apache.org by sl...@apache.org on 2020/05/20 19:15:29 UTC
[incubator-daffodil] branch master updated: Validate pad char w/
pattern facet, tweak tests
This is an automated email from the ASF dual-hosted git repository.
slawrence 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 d297545 Validate pad char w/ pattern facet, tweak tests
d297545 is described below
commit d297545319b72eef9adcb0fe2585bc0d059ee985
Author: John Interrante <in...@research.ge.com>
AuthorDate: Mon May 18 17:32:24 2020 -0400
Validate pad char w/ pattern facet, tweak tests
Change Daffodil's XML schema for DFDL to validate pad properties instead
of relying solely on internal logic to throw a schema definition error
when a pad property contains a literal whitespace character. Update
internal logic tests to keep them working and add new schema validation
tests.
Validate pad characters with a pattern facet which matches only
non-empty strings with no toleration of literal whitespace characters
(NonEmptyStringLiteral in DFDL_part1_simpletypes.xsd). Fix IntelliJ
warning about unused xsi namespace in schema header.
Modify TestTDMLRunner2 to create invalid TDML chunk directly in test
method and remove tdml-with-embedded-schema-errors.tdml to reduce number
of invalid TDML files. Use similar approach to add new schema
validation tests in PadCharacter.
Update internal logic pad character tests in SimpleTypes.tdml and
Entities.tdml to use element-form properties which still need to use
internal logic for validation. Note these tests may need to be removed
or updated to expect schema validation errors if DAFFODIL-2149 gets
fixed.
After noticing invalid DFDL entity (%SP) in AT.dfdl.xsd, delete
AT.dfdl.xsd, AT.tdml, and the test_AT000 and test_AT001 lines in
TresysTests.scala since the tests are 10 years out of date.
Move newVariableInstance in example-of-most-dfdl-constructs.dfdl.xml
to where it won't throw a SDE.
Give Runner factory object a third apply method to allow Runner to be
called with two arguments (scala.xml.Elem and validateTDMLFile).
Use Runner factory object instead of new DFDLTestSuite in PadCharacter
and TestTDMLRunner2 tests. Make new tests less brittle by checking
only important words in error messages. Remove unneeded use of lazy
val in methods that use the value immediately after defining it.
Add missing runner.reset calls wherever tests call Runner factory
object. Wish there was a way to make calling reset unnecessary.
Add "public" modifier needed by IntelliJ to run TestTDMLFromJava.
DAFFODIL-2120
---
.../test/example-of-most-dfdl-constructs.dfdl.xml | 6 +-
.../apache/daffodil/xsd/DFDL_part1_simpletypes.xsd | 12 +-
.../org/apache/daffodil/tdml/RunnerFactory.scala | 7 +-
.../tdml-with-embedded-schema-errors.tdml | 40 -
.../org/apache/daffodil/tdml/TestTDMLRunner2.scala | 85 +-
.../test-suite/tresys-contributed/AT.dfdl.xsd | 140 -
.../test-suite/tresys-contributed/AT.tdml | 24402 -------------------
.../scala/org/apache/daffodil/TestNilled.scala | 6 +-
.../org/apache/daffodil/TestSepSuppression.scala | 6 +-
.../org/apache/daffodil/TestSepSuppression2.scala | 6 +-
.../org/apache/daffodil/TestUnseparated.scala | 6 +-
.../scala/org/apache/daffodil/TresysTests.scala | 14 +-
.../scala/org/apache/daffodil/TresysTests3.scala | 11 +-
.../section05/simple_types/SimpleTypes.tdml | 10 +-
.../daffodil/section06/entities/Entities.tdml | 22 +-
.../extensions/TestInputTypeValueCalc.scala | 3 +
.../section06/namespaces/TestNamespaces.scala | 1 +
.../property_syntax/TestPropertySyntax.scala | 3 +-
.../section13/nillable/TestNillableUnparse.scala | 1 +
.../section13/validation_errors/PadCharacter.scala | 129 +
.../section15/choice_groups/TestChoice2.scala | 1 +
.../dfdl_expressions/TestDFDLExpressions.scala | 5 +-
.../dfdl_expressions/TestDFDLExpressions2.scala | 10 +-
.../org/apache/daffodil/usertests/RC-Test5.scala | 1 +
.../usertests/TestUserSubmittedTests.scala | 1 +
test-stdLayout/src/test/scala/org1/TestOrg1.scala | 1 +
.../daffodil/tutorials/TestTDMLFromJava.java | 2 +-
27 files changed, 283 insertions(+), 24648 deletions(-)
diff --git a/daffodil-core/src/test/resources/test/example-of-most-dfdl-constructs.dfdl.xml b/daffodil-core/src/test/resources/test/example-of-most-dfdl-constructs.dfdl.xml
index b3a6c3f..b328c61 100644
--- a/daffodil-core/src/test/resources/test/example-of-most-dfdl-constructs.dfdl.xml
+++ b/daffodil-core/src/test/resources/test/example-of-most-dfdl-constructs.dfdl.xml
@@ -176,6 +176,7 @@
<sequence dfdl:initiator="{{" dfdl:terminator="}"> <!-- {{ begins with { but is self escaping -->
<annotation>
<appinfo source="http://www.ogf.org/dfdl/">
+ <dfdl:newVariableInstance ref="tns:myVar1" defaultValue="7" />
<dfdl:sequence separatorPosition="infix" />
</appinfo>
</annotation>
@@ -249,10 +250,7 @@
<annotation>
<appinfo source="http://www.ogf.org/dfdl/">
<dfdl:element nilKind="literalValue" />
- <!-- Gives a not yet implemented, so commented out.
- <dfdl:newVariableInstance ref="tns:myVar1"
- defaultValue="7" /> -->
- <dfdl:assert>{ fn:true() }</dfdl:assert>
+ <dfdl:assert>{ fn:true() }</dfdl:assert>
</appinfo>
</annotation>
</element>
diff --git a/daffodil-propgen/src/main/resources/org/apache/daffodil/xsd/DFDL_part1_simpletypes.xsd b/daffodil-propgen/src/main/resources/org/apache/daffodil/xsd/DFDL_part1_simpletypes.xsd
index d73568e..5190d4f 100644
--- a/daffodil-propgen/src/main/resources/org/apache/daffodil/xsd/DFDL_part1_simpletypes.xsd
+++ b/daffodil-propgen/src/main/resources/org/apache/daffodil/xsd/DFDL_part1_simpletypes.xsd
@@ -17,9 +17,9 @@
-->
<xsd:schema targetNamespace="http://www.ogf.org/dfdl/dfdl-1.0/"
- xmlns:xsd="http://www.w3.org/2001/XMLSchema"
- xmlns:dfdl="http://www.ogf.org/dfdl/dfdl-1.0/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
- attributeFormDefault="unqualified" elementFormDefault="qualified">
+ xmlns:xsd="http://www.w3.org/2001/XMLSchema"
+ xmlns:dfdl="http://www.ogf.org/dfdl/dfdl-1.0/"
+ attributeFormDefault="unqualified" elementFormDefault="qualified">
<!-- ============================================================= -->
<!-- Base DFDL Data types -->
@@ -83,8 +83,12 @@
</xsd:simpleType>
<xsd:simpleType name="NonEmptyStringLiteral">
+ <xsd:annotation>
+ <xsd:documentation>Matches a non-empty string only. No toleration of
+ whitespace in the string.</xsd:documentation>
+ </xsd:annotation>
<xsd:restriction base="xsd:string">
- <xsd:minLength value="1"/>
+ <xsd:pattern value="\S+"/>
</xsd:restriction>
</xsd:simpleType>
diff --git a/daffodil-tdml-lib/src/main/scala/org/apache/daffodil/tdml/RunnerFactory.scala b/daffodil-tdml-lib/src/main/scala/org/apache/daffodil/tdml/RunnerFactory.scala
index 6605afe..cf7c0ba 100644
--- a/daffodil-tdml-lib/src/main/scala/org/apache/daffodil/tdml/RunnerFactory.scala
+++ b/daffodil-tdml-lib/src/main/scala/org/apache/daffodil/tdml/RunnerFactory.scala
@@ -45,11 +45,14 @@ object Runner {
defaultRoundTripDefault: RoundTrip = defaultRoundTripDefaultDefault,
defaultValidationDefault: String = defaultValidationDefaultDefault,
defaultImplementationsDefault: Seq[String] = defaultImplementationsDefaultDefault): Runner =
- new Runner(null, dir, file, validateTDMLFile, validateDFDLSchemas, compileAllTopLevel,
+ new Runner(elem = null, dir, file, validateTDMLFile, validateDFDLSchemas, compileAllTopLevel,
defaultRoundTripDefault, defaultValidationDefault, defaultImplementationsDefault)
def apply(elem: scala.xml.Elem): Runner =
- new Runner(elem, null, null)
+ new Runner(elem, dir = null, file = null)
+
+ def apply(elem: scala.xml.Elem, validateTDMLFile: Boolean): Runner =
+ new Runner(elem, dir = null, file = null, validateTDMLFile)
// Yes, that's a lot of defaults.....
// but really it is 3-tiers deep:
diff --git a/daffodil-tdml-processor/src/test/resources/tdml-with-embedded-schema-errors.tdml b/daffodil-tdml-processor/src/test/resources/tdml-with-embedded-schema-errors.tdml
deleted file mode 100644
index 6d1064f..0000000
--- a/daffodil-tdml-processor/src/test/resources/tdml-with-embedded-schema-errors.tdml
+++ /dev/null
@@ -1,40 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!--
- Licensed to the Apache Software Foundation (ASF) under one or more
- contributor license agreements. See the NOTICE file distributed with
- this work for additional information regarding copyright ownership.
- The ASF licenses this file to You under the Apache License, Version 2.0
- (the "License"); you may not use this file except in compliance with
- the License. You may obtain a copy of the License at
-
- http://www.apache.org/licenses/LICENSE-2.0
-
- Unless required by applicable law or agreed to in writing, software
- distributed under the License is distributed on an "AS IS" BASIS,
- WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
- See the License for the specific language governing permissions and
- limitations under the License.
--->
-
-<tdml:testSuite suiteName="theSuiteName"
- xmlns:tdml="http://www.ibm.com/xmlns/dfdl/testData" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
- xmlns:dfdl="http://www.ogf.org/dfdl/dfdl-1.0/" xmlns:xs="http://www.w3.org/2001/XMLSchema"
- xmlns:ex="http://example.com" xmlns:daf="urn:ogf:dfdl:2013:imp:daffodil.apache.org:2018:ext"
- xmlns:fn="http://www.w3.org/2005/xpath-functions">
- <!-- This embedded schema has validation errors. -->
- <tdml:defineSchema name="mySchema">
- <xs:include schemaLocation="org/apache/daffodil/xsd/DFDLGeneralFormat.dfdl.xsd"/>
- <xs:format ref="tns:GeneralFormat" />
- <xs:element name="data" type="fn:string" dfdl:lengthKind="delimited" />
- </tdml:defineSchema>
- <tdml:parserTestCase name="test1" root="data"
- model="mySchema">
- <tdml:document>
- <tdml:documentPart type="text"><![CDATA[abcdef]]></tdml:documentPart>
- </tdml:document>
- <tdml:errors>
- <tdml:error>'import' tag should be added to</tdml:error>
- <tdml:error>fn:string</tdml:error>
- </tdml:errors>
- </tdml:parserTestCase>
-</tdml:testSuite>
\ No newline at end of file
diff --git a/daffodil-tdml-processor/src/test/scala/org/apache/daffodil/tdml/TestTDMLRunner2.scala b/daffodil-tdml-processor/src/test/scala/org/apache/daffodil/tdml/TestTDMLRunner2.scala
index 1e1d3e4..5e319e7 100644
--- a/daffodil-tdml-processor/src/test/scala/org/apache/daffodil/tdml/TestTDMLRunner2.scala
+++ b/daffodil-tdml-processor/src/test/scala/org/apache/daffodil/tdml/TestTDMLRunner2.scala
@@ -27,16 +27,7 @@ import org.junit.Test
import org.apache.daffodil.Implicits._
import org.junit.AfterClass
-object TestTDMLRunner2 {
- val runner = Runner("/test/tdml/", "tdmlQuoting.tdml")
-
- @AfterClass def shutDown {
- runner.reset
- }
-}
-
class TestTDMLRunner2 {
- import TestTDMLRunner2._
val tdml = XMLUtils.TDML_NAMESPACE
val dfdl = XMLUtils.DFDL_NAMESPACE
@@ -93,10 +84,11 @@ class TestTDMLRunner2 {
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
+ val runner = Runner(testSuite)
val e = intercept[Exception] {
- ts.runOneTest("testValidation")
+ runner.runOneTest("testValidation")
}
+ runner.reset
val msg = e.getMessage()
if (!msg.contains("Test case invalid")) {
println(msg)
@@ -152,8 +144,9 @@ class TestTDMLRunner2 {
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testValidation")
+ val runner = Runner(testSuite)
+ runner.runOneTest("testValidation")
+ runner.reset
}
/**
@@ -200,8 +193,9 @@ class TestTDMLRunner2 {
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testValidation")
+ val runner = Runner(testSuite)
+ runner.runOneTest("testValidation")
+ runner.reset
}
/**
@@ -249,10 +243,11 @@ class TestTDMLRunner2 {
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
+ val runner = Runner(testSuite)
val e = intercept[Exception] {
- ts.runOneTest("testValidation")
+ runner.runOneTest("testValidation")
}
+ runner.reset
val msg = e.getMessage()
assertTrue(msg.contains("Validation errors found where none were expected"))
}
@@ -303,8 +298,9 @@ abc # a comment
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testRegex")
+ val runner = Runner(testSuite)
+ runner.runOneTest("testRegex")
+ runner.reset
}
@Test def testRegexWithFreeFormAndComments2() = {
@@ -334,8 +330,9 @@ abc # a comment
</tdml:parserTestCase>
</tdml:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testRegex")
+ val runner = Runner(testSuite)
+ runner.runOneTest("testRegex")
+ runner.reset
}
/**
@@ -345,7 +342,6 @@ abc # a comment
*
*/
@Test def testRegexWithFreeFormAndComments3() = {
-
val testSuite =
<tdml:testSuite suiteName="theSuiteName" xmlns:tns={ tns } xmlns:tdml={ tdml } xmlns:dfdl={ dfdl } xmlns:xsd={ xsd } xmlns:xs={ xsd } xmlns:xsi={ xsi }>
<tdml:defineSchema name="mySchema">
@@ -371,8 +367,10 @@ abc # a comment
</tdml:infoset>
</tdml:parserTestCase>
</tdml:testSuite>
- val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testRegex")
+
+ val runner = Runner(testSuite)
+ runner.runOneTest("testRegex")
+ runner.reset
}
@Test def testRegexWithFreeFormAndComments4() = {
@@ -405,8 +403,10 @@ abc # a comment
</tdml:errors>
</tdml:parserTestCase>
</tdml:testSuite>
- val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testRegex")
+
+ val runner = Runner(testSuite)
+ runner.runOneTest("testRegex")
+ runner.reset
}
@Test def testComplexDocument() = {
@@ -424,11 +424,28 @@ abc # a comment
}
@Test def testTDMLWithInvalidDFDLSchemaEmbedded() = {
+ val testSuite =
+ <tdml:testSuite suiteName="theSuiteName" xmlns:tns={ tns } xmlns:tdml={ tdml } xmlns:dfdl={ dfdl } xmlns:xs={ xsd }>
+ <!-- This embedded schema has validation errors. -->
+ <tdml:defineSchema name="mySchema">
+ <xs:include schemaLocation="org/apache/daffodil/xsd/DFDLGeneralFormat.dfdl.xsd"/>
+ <xs:format ref="tns:GeneralFormat" />
+ <xs:element name="data" type="fn:string" dfdl:lengthKind="delimited" />
+ </tdml:defineSchema>
+ <tdml:parserTestCase name="test1" root="data" model="mySchema">
+ <tdml:document>
+ <tdml:documentPart type="text"><![CDATA[abcdef]]></tdml:documentPart>
+ </tdml:document>
+ <tdml:errors>
+ <tdml:error>resolve</tdml:error>
+ <tdml:error>fn:string</tdml:error>
+ </tdml:errors>
+ </tdml:parserTestCase>
+ </tdml:testSuite>
- val testDir = ""
- val aa = testDir + "tdml-with-embedded-schema-errors.tdml"
- lazy val runner = new DFDLTestSuite(Misc.getRequiredResource(aa), validateTDMLFile = false, validateDFDLSchemas = true)
+ val runner = Runner(testSuite, validateTDMLFile = false)
runner.runOneTest("test1")
+ runner.reset
}
@Test def testTDMLUnparse() {
@@ -447,12 +464,16 @@ abc # a comment
<ts:document>123456789</ts:document>
</ts:unparserTestCase>
</ts:testSuite>
- lazy val ts = new DFDLTestSuite(testSuite)
- ts.runOneTest("testTDMLUnparse")
+
+ val runner = Runner(testSuite)
+ runner.runOneTest("testTDMLUnparse")
+ runner.reset
}
@Test def test_quote_test1() = {
+ val runner = Runner("/test/tdml/", "tdmlQuoting.tdml")
runner.runOneTest("quote_test1")
+ runner.reset
}
val tdmlWithEmbeddedSchema =
@@ -481,7 +502,7 @@ abc # a comment
fw =>
fw.write(testSuite.toString())
}
- lazy val ts = new DFDLTestSuite(new java.io.File(tmpTDMLFileName))
+ val ts = new DFDLTestSuite(new java.io.File(tmpTDMLFileName))
ts.trace
ts.runAllTests()
} finally {
diff --git a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.dfdl.xsd b/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.dfdl.xsd
deleted file mode 100644
index d4f704b..0000000
--- a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.dfdl.xsd
+++ /dev/null
@@ -1,140 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!--
- Licensed to the Apache Software Foundation (ASF) under one or more
- contributor license agreements. See the NOTICE file distributed with
- this work for additional information regarding copyright ownership.
- The ASF licenses this file to You under the Apache License, Version 2.0
- (the "License"); you may not use this file except in compliance with
- the License. You may obtain a copy of the License at
-
- http://www.apache.org/licenses/LICENSE-2.0
-
- Unless required by applicable law or agreed to in writing, software
- distributed under the License is distributed on an "AS IS" BASIS,
- WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
- See the License for the specific language governing permissions and
- limitations under the License.
--->
-
-<schema xmlns="http://www.w3.org/2001/XMLSchema"
- targetNamespace="http://example.com" xmlns:dfdl="http://www.ogf.org/dfdl/dfdl-1.0/"
- xmlns:xsd="http://www.w3.org/2001/XMLSchema"
- xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:tns="http://example.com">
-
-<include schemaLocation="org/apache/daffodil/xsd/DFDLGeneralFormat.dfdl.xsd"/>
-
-<annotation>
- <appinfo source="http://www.ogf.org/dfdl/">
- <dfdl:format ref="tns:GeneralFormat" lengthKind="delimited" separator="" representation="text"
- leadingSkip='0' encoding="US-ASCII" ignoreCase='no' initiator="" lengthUnits="bytes"
- terminator="" initiatedContent="no" textNumberRep="standard"
- separatorSuppressionPolicy="trailingEmpty" separatorPosition="infix"
- documentFinalTerminatorCanBeMissing='yes'
- emptyValueDelimiterPolicy='none' textTrimKind='none'
- calendarFirstDayOfWeek='Sunday' calendarDaysInFirstWeek='4' calendarTimeZone='UTC' calendarCheckPolicy='strict' calendarLanguage='en' escapeSchemeRef=''/>
-
- <!-- PRP example -->
-
- <dfdl:defineVariable name="counter" type="xsd:int"
- defaultValue="0" />
- </appinfo>
- </annotation>
-
-
-
- <element name="PRP">
- <complexType>
- <sequence>
- <element name="occurs" type="xsd:int"
- dfdl:textStringJustification="right"
- dfdl:textStringPadCharacter="%SP" dfdl:terminator=";" />
- <element name="date" type="xsd:dateTime"
- dfdl:lengthKind="pattern" dfdl:lengthPattern="[^ ]+\s+[^ ]+"
- dfdl:calendarPatternKind="explicit" dfdl:calendarPattern="MM/dd/yy' 'HH:mm:ss" />
- <element name="unknownnum1" type="xsd:int"
- dfdl:terminator=";" dfdl:textStringJustification="right"
- dfdl:textStringPadCharacter="%SP;" />
- <element name="unknownnum2" type="xsd:int"
- dfdl:lengthKind="delimited" dfdl:terminator=";"
- dfdl:textStringJustification="right"
- dfdl:textStringPadCharacter="%SP;" />
- <sequence dfdl:hiddenGroupRef="tns:prpIntroGroup" />
-
- <element name="frame" type="tns:frame" maxOccurs="unbounded"
- dfdl:occursCountKind='parsed' />
-
- </sequence>
- </complexType>
- </element>
-
- <group name="prpIntroGroup">
- <sequence>
- <element name="names" type="tns:prpIntro" />
- </sequence>
- </group>
-
- <complexType name="prpIntro">
- <sequence>
- <element name="Description" type="tns:mydesc" maxOccurs="unbounded"
- dfdl:occursCountKind="expression" dfdl:occursCount="{ ../../occurs }" />
- </sequence>
- </complexType>
-
- <complexType name="mydesc">
- <sequence>
- <element name="Name" type="xsd:string" dfdl:terminator="%WSP;%WSP;%WSP;%WSP;" />
- <!-- we can't use %WSP; as padding because it includes \n -->
- <element name="Unit" type="xsd:string" default="NA"
- dfdl:textStringPadCharacter="%SP;" dfdl:textStringJustification="right"
- dfdl:terminator="%NL;" />
- </sequence>
- </complexType>
-
- <group name="frameHeaderGroup">
- <sequence>
- <element name="frameHeader" type="xsd:string"
- dfdl:terminator="%NL;" />
- </sequence>
- </group>
-
- <complexType name="frame">
- <sequence>
- <sequence dfdl:hiddenGroupRef="tns:frameHeaderGroup" />
- <element name="number" maxOccurs="unbounded"
- dfdl:occursCountKind="expression" dfdl:occursCount="{ ../../occurs }">
- <annotation>
- <appinfo source="http://www.ogf.org/dfdl/">
- <dfdl:setVariable ref="tns:counter">{ 0 }</dfdl:setVariable>
- </appinfo>
- </annotation>
- <complexType>
- <sequence>
- <element name="local_name" type="xsd:string"
- dfdl:inputValueCalc="{ /tns:PRP/tns:names/tns:Description[$tns:counter]/tns:Name }">
- <annotation>
- <appinfo source="http://www.ogf.org/dfdl/">
- <!-- this have BEFORE timing, so for the first local_name
- $tns:counter = 1 -->
- <!-- NOTE: THIS REQUIRES dfdl:newVariableInstance BECAUSE VARIABLES ARE SINGLE ASSIGNMENT IN DFDL -->
- <!-- Updating test to use newVariableInstance but the feature is not yet implemented
- so this will need to be reviewed -Beth 8/29/13 -->
- <dfdl:newVariableInstance ref="tns:counter" defaultValue="{ $tns:counter + 1 }" />
- <!--dfdl:setVariable ref="tns:counter">{
- $tns:counter + 1
- }</dfdl:setVariable-->
- </appinfo>
- </annotation>
- </element>
- <element name="unit_type" type="xsd:string"
- dfdl:inputValueCalc="{ /tns:PRP/tns:names/tns:Description[$tns:counter]/tns:Unit }" />
- <element name="value" type="xsd:float"
- dfdl:lengthKind="explicit" dfdl:length="12"
- dfdl:textStringJustification="left"
- dfdl:textStringPadCharacter="%NL;" />
- </sequence>
- </complexType>
- </element>
- </sequence>
- </complexType>
-
-</schema>
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
deleted file mode 100644
index 45653e5..0000000
--- a/daffodil-test-ibm1/src/test/resources/test-suite/tresys-contributed/AT.tdml
+++ /dev/null
@@ -1,24402 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<!--
- Licensed to the Apache Software Foundation (ASF) under one or more
- contributor license agreements. See the NOTICE file distributed with
- this work for additional information regarding copyright ownership.
- The ASF licenses this file to You under the Apache License, Version 2.0
- (the "License"); you may not use this file except in compliance with
- the License. You may obtain a copy of the License at
-
- http://www.apache.org/licenses/LICENSE-2.0
-
- Unless required by applicable law or agreed to in writing, software
- distributed under the License is distributed on an "AS IS" BASIS,
- WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
- See the License for the specific language governing permissions and
- limitations under the License.
--->
-
-<testSuite suiteName="AT"
- xmlns="http://www.ibm.com/xmlns/dfdl/testData" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
- xmlns:ex="http://example.com"
- defaultImplementations="ibm daffodil">
- <parserTestCase name="AT000" root="PRP" model="AT.dfdl.xsd"
- description="PRP file example - defineVariable, calendarPattern, textStringJustification">
- <document><![CDATA[ 79;06/06/05 13:38:32 1; 0;
-Step
-Time ps
-Number solvent-solvent interactions SR
-Number solvent-solute interactions SR
-Number solute-solute interactions SR
-Number of solvent SHAKE iterations
-Number of solute SHAKE iterations
-Volume nm**3
-Mass density kg/m**3
-Pressure Pa
-Pressure scaling
-Temperature K
-Temperature solvent K
-Temperature solute K
-Temperature scaling solvent
-Temperature scaling solute
-Energy electrostatic kJ/mol
-Energy van der Waals kJ/mol
-Energy potential kJ/mol
-Energy kinetic kJ/mol
-Energy total kJ/mol
-Energy solvent intra electrostatic kJ/mol
-Energy solvent intra van der Waals kJ/mol
-Energy solvent inter electrostatic kJ/mol
-Energy solvent inter van der Waals kJ/mol
-Energy solvent bonds kJ/mol
-Energy solvent Urey-Bradley kJ/mol
-Energy solvent proper dihedrals kJ/mol
-Energy solvent improper dihedrals kJ/mol
-Energy solvent polarization kJ/mol
-Energy solvent kinetic kJ/mol
-Synchronization time s
-Efficiency load balancing
-Time per step s
-Virial tensor element (1,1) kJ/mol
-Virial tensor element (1,2) kJ/mol
-Virial tensor element (1,3) kJ/mol
-Virial tensor element (2,1) kJ/mol
-Virial tensor element (2,2) kJ/mol
-Virial tensor element (2,3) kJ/mol
-Virial tensor element (3,1) kJ/mol
-Virial tensor element (3,2) kJ/mol
-Virial tensor element (3,3) kJ/mol
-Pressure tensor element (1,1) Pa
-Pressure tensor element (1,2) Pa
-Pressure tensor element (1,3) Pa
-Pressure tensor element (2,1) Pa
-Pressure tensor element (2,2) Pa
-Pressure tensor element (2,3) Pa
-Pressure tensor element (3,1) Pa
-Pressure tensor element (3,2) Pa
-Pressure tensor element (3,3) Pa
-Kinetic energy element (1,1) kJ/mol
-Kinetic energy element (1,2) kJ/mol
-Kinetic energy element (1,3) kJ/mol
-Kinetic energy element (2,1) kJ/mol
-Kinetic energy element (2,2) kJ/mol
-Kinetic energy element (2,3) kJ/mol
-Kinetic energy element (3,1) kJ/mol
-Kinetic energy element (3,2) kJ/mol
-Kinetic energy element (3,3) kJ/mol
-Box x-dimension nm
-Box y-dimension nm
-Box z-dimension nm
-Energy solute 1 intra-electrostatic kJ/mol
-Energy solute 1 intra-van der Waals kJ/mol
-Energy solute 1-solvent electrostatic kJ/mol
-Energy solute 1-solvent van der Waals kJ/mol
-Energy solute 1 bonds kJ/mol
-Energy solute 1 angles kJ/mol
-Energy solute 1 Urey-Bradley kJ/mol
-Energy solute 1 proper dihedrals kJ/mol
-Energy solute 1 improper dihedrals kJ/mol
-Energy solute 1 van der Waals 3rd kJ/mol
-Energy solute 1 electrostatic 3rd kJ/mol
-Energy solute 1 van der Waals nb kJ/mol
-Energy solute 1 electrostatic nb kJ/mol
-Energy solute 1 kinetic kJ/mol
-Energy solute 1 potential kJ/mol
-frame
- 1.00230E+02 9.97600E-02 8.49510E+04 4.12900E+03
- 1.44222E+05 1.00000E+00 1.00000E+00 7.19411E+01
- 9.35091E+02-6.20633E+07 9.99944E-01 2.63227E+02
- 2.60023E+02 2.87986E+02 1.00053E+00 1.00053E+00
--1.09623E+05 1.79778E+04-7.47033E+04 2.15685E+04
--5.31348E+04 1.01216E+04 0.00000E+00-1.10417E+05
- 1.89829E+04 1.26281E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99978E-01 6.26472E-01 1.01812E+04-1.05374E+02
--1.46303E+02 2.73499E+03 9.32475E+03-1.06785E+03
--2.47507E+03-1.53514E+03 7.39600E+03-2.90809E+07
- 3.08199E+05-3.04591E+05-2.15446E+07-2.45306E+07
- 9.01243E+06 1.76121E+07 1.26076E+07-8.45176E+06
- 3.20069E+03-3.26574E+01-9.29464E+01-3.26574E+01
- 3.06817E+03 5.17795E+01-9.29464E+01 5.17795E+01
- 3.14873E+03 4.15903E+00 4.15903E+00 4.15903E+00
--1.41503E+04-1.25545E+03-4.26854E+03-4.62525E+02
- 6.77627E+02 1.39847E+03 0.00000E+00 2.23784E+03
- 0.00000E+00 7.12871E+02 9.09138E+03-1.25545E+03
--1.41503E+04 2.70451E+03-3.65310E+03
-frame
- 2.00000E+02 1.99000E-01 8.49080E+04 4.24100E+03
- 1.36794E+05 1.00000E+00 1.00000E+00 7.17396E+01
- 9.37718E+02-3.59960E+07 9.99967E-01 2.84092E+02
- 2.83086E+02 2.91864E+02 1.00056E+00 1.00056E+00
--1.09407E+05 1.78889E+04-7.55022E+04 2.32781E+04
--5.22241E+04 1.01216E+04 0.00000E+00-1.08873E+05
- 1.84968E+04 1.15230E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.20000E-05
- 9.99981E-01 6.41318E-01 6.56132E+03 1.21251E+03
- 1.12096E+03 2.90060E+02 6.66379E+03 1.13851E+03
- 6.04255E+02 2.95595E+02 1.05517E+04-1.82951E+06
--8.98333E+06-9.86273E+06-1.86619E+06-5.62440E+05
--8.96197E+06-5.87610E+06-2.45850E+06-3.36040E+07
- 3.16210E+03 2.40918E+01-7.86727E+01 2.40918E+01
- 3.29545E+03-1.15251E+01-7.86727E+01-1.15251E+01
- 3.09813E+03 4.15515E+00 4.15515E+00 4.15515E+00
--1.43701E+04-1.18491E+03-5.47287E+03-1.87422E+02
- 8.00795E+02 1.46828E+03 0.00000E+00 2.22346E+03
- 0.00000E+00 7.64425E+02 9.18755E+03-1.18491E+03
--1.43701E+04 2.74093E+03-3.94064E+03
-frame
- 3.00000E+02 2.99000E-01 8.50240E+04 4.30300E+03
- 1.34694E+05 1.00000E+00 1.00000E+00 7.14826E+01
- 9.41090E+02-6.85088E+07 9.99938E-01 2.92699E+02
- 2.92156E+02 2.96888E+02 1.00002E+00 1.00002E+00
--1.07320E+05 1.65828E+04-7.48121E+04 2.39833E+04
--5.08288E+04 1.01216E+04 0.00000E+00-1.06326E+05
- 1.70692E+04 1.13861E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99978E-01 6.23320E-01 1.14186E+04-9.05704E+02
--2.99011E+01 1.23520E+03 7.08009E+03 1.57818E+03
--1.23302E+03 8.38277E+02 9.60376E+03-3.89177E+07
- 6.68860E+06 7.83568E+05-9.88834E+06-4.57955E+06
--1.15268E+07 1.00993E+07-5.79775E+06-2.50116E+07
- 3.19622E+03-2.09374E+01 3.56481E+01-2.09374E+01
- 3.24432E+03 4.47504E+01 3.56481E+01 4.47504E+01
- 3.18677E+03 4.15018E+00 4.15018E+00 4.15018E+00
--1.42948E+04-1.04692E+03-5.88908E+03-2.69536E+02
- 7.96237E+02 1.49612E+03 0.00000E+00 2.24637E+03
- 0.00000E+00 8.30144E+02 9.06877E+03-1.04692E+03
--1.42948E+04 2.78811E+03-3.98342E+03
-frame
- 4.00000E+02 3.99000E-01 8.50880E+04 4.36900E+03
- 1.31682E+05 1.00000E+00 1.00000E+00 7.13420E+01
- 9.42944E+02-3.30481E+07 9.99970E-01 3.02545E+02
- 3.02786E+02 3.00685E+02 1.00004E+00 1.00004E+00
--1.09226E+05 1.77266E+04-7.50294E+04 2.47901E+04
--5.02393E+04 1.01216E+04 0.00000E+00-1.07699E+05
- 1.81598E+04 1.19167E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99977E-01 6.18362E-01 8.30881E+03-1.33113E+03
--1.01259E+02-6.99520E+02 5.75326E+03-1.50248E+03
--3.64729E+02-1.39887E+03 9.27794E+03-1.35062E+07
- 9.56002E+06 1.26634E+06 4.65973E+06 5.85803E+06
- 1.07739E+07 3.31047E+06 9.97009E+06-2.54000E+07
- 3.28399E+03-4.94607E+01 3.09807E+01-4.94607E+01
- 3.25415E+03-5.69073E+01 3.09807E+01-5.69073E+01
- 3.00205E+03 4.14746E+00 4.14746E+00 4.14746E+00
--1.43380E+04-1.02402E+03-6.39172E+03-1.93961E+02
- 9.16397E+02 1.49768E+03 0.00000E+00 2.13956E+03
- 0.00000E+00 7.84785E+02 9.08090E+03-1.02402E+03
--1.43380E+04 2.82378E+03-4.23554E+03
-frame
- 5.00000E+02 4.99000E-01 8.52500E+04 4.40400E+03
- 1.30525E+05 1.00000E+00 1.00000E+00 7.12636E+01
- 9.43981E+02-1.71272E+07 9.99984E-01 2.95347E+02
- 2.96520E+02 2.86281E+02 1.00001E+00 1.00001E+00
--1.08554E+05 1.75004E+04-7.39950E+04 2.42003E+04
--4.97947E+04 1.01216E+04 0.00000E+00-1.06997E+05
- 1.80775E+04 1.23345E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.20000E-05
- 9.99981E-01 6.18506E-01 7.97020E+03-1.38738E+02
- 5.58681E+02-3.66469E+02 7.60404E+03 1.00044E+03
--2.83179E+03-7.97684E+02 5.79585E+03-1.20653E+07
- 6.36928E+05-3.93633E+06 2.40574E+06-8.31159E+06
--7.69577E+06 2.23979E+07 6.27047E+06 3.24972E+06
- 3.20841E+03-2.83677E+01 2.59434E+01-2.83677E+01
- 3.26697E+03 4.81266E+00 2.59434E+01 4.81266E+00
- 3.10712E+03 4.14594E+00 4.14594E+00 4.14594E+00
--1.41970E+04-1.07788E+03-6.44392E+03-2.18788E+02
- 9.01567E+02 1.65396E+03 0.00000E+00 2.16885E+03
- 0.00000E+00 7.19569E+02 8.96208E+03-1.07788E+03
--1.41970E+04 2.68850E+03-4.20020E+03
-frame
- 6.00000E+02 5.99000E-01 8.54210E+04 4.34300E+03
- 1.31663E+05 1.00000E+00 1.00000E+00 7.12003E+01
- 9.44821E+02-1.37794E+07 9.99987E-01 2.94305E+02
- 2.95947E+02 2.81624E+02 1.00008E+00 1.00008E+00
--1.07817E+05 1.72103E+04-7.40600E+04 2.41149E+04
--4.99451E+04 1.01216E+04 0.00000E+00-1.05854E+05
- 1.77658E+04 1.17835E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99977E-01 6.19812E-01 7.09017E+03 1.09595E+03
--3.43148E+03-9.10462E+02 5.67885E+03-3.31568E+02
- 2.76192E+03-3.39436E+03 7.63242E+03-7.98142E+06
--7.62757E+06 2.70471E+07 7.97038E+06 5.50961E+06
- 1.67132E+06-2.11008E+07 2.54816E+07-1.13076E+07
- 3.03175E+03 5.73963E+01 2.38333E+01 5.73963E+01
- 3.19378E+03-5.82901E+01 2.38333E+01-5.82901E+01
- 3.08894E+03 4.14471E+00 4.14471E+00 4.14471E+00
--1.42916E+04-1.05474E+03-6.71558E+03-2.71859E+02
- 8.62866E+02 1.71114E+03 0.00000E+00 2.18961E+03
- 0.00000E+00 7.71097E+02 8.92165E+03-1.05474E+03
--1.42916E+04 2.64477E+03-4.38367E+03
-frame
- 7.00000E+02 6.99000E-01 8.58110E+04 4.31500E+03
- 1.33990E+05 1.00000E+00 1.00000E+00 7.09692E+01
- 9.47898E+02-5.39167E+07 9.99951E-01 2.99757E+02
- 3.00863E+02 2.91215E+02 9.99997E-01 9.99997E-01
--1.07583E+05 1.68484E+04-7.41893E+04 2.45616E+04
--4.96277E+04 1.01216E+04 0.00000E+00-1.05503E+05
- 1.73221E+04 1.17989E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99977E-01 6.20826E-01 6.62841E+03-1.48646E+03
--3.55921E+03-5.55922E+02 9.14148E+03-1.09764E+03
--2.59343E+03-3.38041E+03 9.65631E+03-2.72439E+06
- 1.19212E+07 2.75402E+07 4.66378E+06-2.39806E+07
- 8.08662E+06 2.00080E+07 2.58902E+07-2.72118E+07
- 3.13954E+03 2.10343E+01-1.40020E+01 2.10343E+01
- 3.03334E+03-3.03867E+01-1.40020E+01-3.03867E+01
- 3.08361E+03 4.14022E+00 4.14022E+00 4.14022E+00
--1.42463E+04-1.06966E+03-6.86332E+03-1.87594E+02
- 8.95461E+02 1.67505E+03 0.00000E+00 2.17620E+03
- 0.00000E+00 7.83582E+02 8.90794E+03-1.06966E+03
--1.42463E+04 2.73484E+03-4.40321E+03
-frame
- 8.00000E+02 7.99000E-01 8.61370E+04 4.30100E+03
- 1.36262E+05 1.00000E+00 1.00000E+00 7.07075E+01
- 9.51406E+02-1.66572E+07 9.99985E-01 2.98639E+02
- 2.99235E+02 2.94030E+02 9.99973E-01 9.99973E-01
--1.07613E+05 1.70101E+04-7.40521E+04 2.44700E+04
--4.95821E+04 1.01216E+04 0.00000E+00-1.05599E+05
- 1.75201E+04 1.19686E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.60000E-05
- 9.99974E-01 6.26156E-01 1.05323E+04 1.15410E+03
- 1.28986E+03-1.55629E+02 6.72181E+03-2.35878E+03
- 3.19836E+03 2.36375E+03 2.83517E+03-3.30883E+07
--1.06209E+07-9.39987E+06-3.68018E+05-7.50332E+06
- 1.78057E+07-2.43400E+07-1.91633E+07 2.39344E+07
- 3.15275E+03-1.01320E+02 4.45469E+01-1.01320E+02
- 2.88166E+03-4.21139E+01 4.45469E+01-4.21139E+01
- 2.94631E+03 4.13512E+00 4.13512E+00 4.13512E+00
--1.43911E+04-1.06837E+03-6.64182E+03-2.36398E+02
- 8.09756E+02 1.66303E+03 0.00000E+00 2.10951E+03
- 0.00000E+00 7.94780E+02 8.89750E+03-1.06837E+03
--1.43911E+04 2.76127E+03-4.62405E+03
-frame
- 9.00000E+02 8.99000E-01 8.64930E+04 4.38500E+03
- 1.33218E+05 1.00000E+00 1.00000E+00 7.03119E+01
- 9.56758E+02-5.82543E+07 9.99947E-01 3.03037E+02
- 3.03290E+02 3.01079E+02 9.99909E-01 9.99909E-01
--1.07630E+05 1.67413E+04-7.45574E+04 2.48304E+04
--4.97271E+04 1.01216E+04 0.00000E+00-1.05372E+05
- 1.73268E+04 1.18557E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99978E-01 6.24178E-01 1.17921E+04 5.19854E+02
- 1.32353E+03-2.95601E+02 9.10384E+03 3.37091E+02
- 3.72113E+02 1.21778E+03 4.72409E+03-4.38507E+07
--1.08329E+06-8.90314E+06 5.33594E+06-2.56443E+07
--2.72101E+06-1.41361E+06-9.65376E+06 1.12407E+07
- 3.11078E+03 1.91120E+02 9.62684E+01 1.91120E+02
- 2.92308E+03-4.28385E+00 9.62684E+01-4.28385E+00
- 3.07602E+03 4.12740E+00 4.12740E+00 4.12740E+00
--1.45697E+04-1.14928E+03-6.81864E+03-2.38951E+02
- 8.01318E+02 1.60706E+03 0.00000E+00 2.06699E+03
- 0.00000E+00 8.02695E+02 9.00896E+03-1.14928E+03
--1.45697E+04 2.82747E+03-4.96080E+03
-frame
- 1.00000E+03 9.99000E-01 8.68620E+04 4.46000E+03
- 1.34471E+05 1.00000E+00 1.00000E+00 6.99550E+01
- 9.61639E+02-3.41723E+07 9.99969E-01 3.00778E+02
- 3.01675E+02 2.93848E+02 9.99966E-01 9.99966E-01
--1.07504E+05 1.67686E+04-7.45178E+04 2.46453E+04
--4.98725E+04 1.01216E+04 0.00000E+00-1.05147E+05
- 1.73652E+04 1.16908E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99978E-01 6.27654E-01 1.00389E+04 5.75260E+02
--2.27916E+03-4.50544E+02 5.72472E+03 3.20760E+03
- 3.06297E+03-3.14949E+03 6.55964E+03-3.07536E+07
--3.86890E+06 1.68113E+07 4.24756E+06 2.69287E+05
--2.46765E+07-2.54572E+07 2.56227E+07-3.68792E+06
- 3.07606E+03 4.31436E+01-7.72264E+01 4.31436E+01
- 2.87938E+03 4.44241E+01-7.72264E+01 4.44241E+01
- 3.04677E+03 4.12040E+00 4.12040E+00 4.12040E+00
--1.45420E+04-1.16582E+03-7.00432E+03-2.19936E+02
- 8.95645E+02 1.59753E+03 0.00000E+00 2.03365E+03
- 0.00000E+00 7.89213E+02 9.06790E+03-1.16582E+03
--1.45420E+04 2.75956E+03-4.93601E+03
-frame
- 1.10000E+03 1.09900E+00 8.71120E+04 4.47900E+03
- 1.34998E+05 1.00000E+00 1.00000E+00 6.96150E+01
- 9.66336E+02-9.76375E+07 9.99911E-01 3.02268E+02
- 3.05091E+02 2.80463E+02 9.99898E-01 9.99898E-01
--1.07422E+05 1.62459E+04-7.48391E+04 2.47674E+04
--5.00717E+04 1.01216E+04 0.00000E+00-1.04978E+05
- 1.68853E+04 1.17991E+04 0.00000E+00 0.00000E+00
- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99978E-01 6.43948E-01 1.34384E+04-2.62573E+03
--1.50976E+03-3.32236E+02 9.26229E+03 3.14654E+02
--5.39690E+01 2.70995E+03 7.57578E+03-5.88731E+07
- 2.01988E+07 1.16520E+07 1.96436E+06-2.70735E+07
--2.70287E+06 7.77205E+04-2.17466E+07-1.16909E+07
- 3.01672E+03-4.25809E+01-2.20967E+01-4.25809E+01
- 2.92852E+03-1.26542E+01-2.20967E+01-1.26542E+01
- 3.05266E+03 4.11372E+00 4.11372E+00 4.11372E+00
--1.45591E+04-1.14775E+03-7.08104E+03-2.66128E+02
- 7.74501E+02 1.63807E+03 0.00000E+00 2.12544E+03
- 0.00000E+00 7.74456E+02 9.07405E+03-1.14775E+03
--1.45591E+04 2.63386E+03-4.99392E+03
-frame
- 1.20000E+03 1.19900E+00 8.73820E+04 4.48900E+03
- 1.36782E+05 1.00000E+00 1.00000E+00 6.94004E+01
- 9.69324E+02-6.13530E+07 9.99944E-01 3.02776E+02
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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-frame
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- 1.42189E+05 1.00000E+00 1.00000E+00 6.66437E+01
- 1.00942E+03 1.70183E+07 1.00002E+00 3.03009E+02
- 3.06657E+02 2.74826E+02 9.99907E-01 9.99907E-01
--1.08862E+05 1.66091E+04-7.71250E+04 2.48281E+04
--5.22969E+04 1.01216E+04 0.00000E+00-1.05131E+05
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- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
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--2.62373E+03-1.42145E+02 7.18481E+03-2.30100E+03
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- 2.13520E+07 2.20150E+07 3.00080E+06-6.93339E+06
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- 3.15957E+03 4.05434E+00 4.05434E+00 4.05434E+00
--1.47471E+04-1.27527E+03-8.30255E+03-3.58290E+02
- 9.56450E+02 1.62862E+03 0.00000E+00 2.04135E+03
- 0.00000E+00 7.66025E+02 9.19677E+03-1.27527E+03
--1.47471E+04 2.58092E+03-5.76360E+03
-frame
- 5.20000E+03 5.19900E+00 9.02810E+04 4.90000E+03
- 1.42635E+05 1.00000E+00 1.00000E+00 6.66713E+01
- 1.00900E+03 3.28376E+06 1.00000E+00 2.97786E+02
- 2.98981E+02 2.88549E+02 9.99957E-01 9.99957E-01
--1.07949E+05 1.61187E+04-7.68461E+04 2.44001E+04
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- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99979E-01 6.52266E-01 7.64230E+03 9.06932E+00
--8.47669E+02 6.81565E+01 9.14112E+03-2.00604E+03
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- 3.12380E+03 4.05490E+00 4.05490E+00 4.05490E+00
--1.47590E+04-1.29117E+03-8.07322E+03-2.78336E+02
- 9.35692E+02 1.47120E+03 0.00000E+00 2.01984E+03
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--1.47590E+04 2.70980E+03-5.85497E+03
-frame
- 5.30000E+03 5.29900E+00 9.06480E+04 4.90400E+03
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- 3.04046E+02 2.82964E+02 9.99941E-01 9.99941E-01
--1.08886E+05 1.65241E+04-7.72172E+04 2.47151E+04
--5.25020E+04 1.01216E+04 0.00000E+00-1.05115E+05
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- 0.00000E+00 0.00000E+00 0.00000E+00 1.40000E-05
- 9.99979E-01 6.51984E-01 5.77874E+03-7.48846E+02
--3.78273E+02 8.56704E+02 5.40488E+03 1.53733E+03
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--1.26857E+07 2.32163E+07 4.01463E+06 2.89515E+06
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--1.46750E+04-1.28067E+03-8.21371E+03-3.82439E+02
- 8.84469E+02 1.67840E+03 0.00000E+00 1.97700E+03
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--1.46750E+04 2.65735E+03-5.96281E+03
-frame
- 5.40000E+03 5.39900E+00 9.04500E+04 4.87800E+03
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--1.08449E+05 1.62831E+04-7.69599E+04 2.46762E+04
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- 9.99982E-01 6.51746E-01 6.20472E+03-1.74632E+03
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--1.45914E+04-1.26954E+03-8.26762E+03-4.08659E+02
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--1.45914E+04 2.65728E+03-5.88601E+03
-frame
- 5.50000E+03 5.49900E+00 9.03850E+04 4.87000E+03
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--1.08027E+05 1.61983E+04-7.69046E+04 2.46181E+04
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--1.44576E+04-1.27839E+03-8.53680E+03-2.78977E+02
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-frame
- 5.60000E+03 5.59900E+00 9.02950E+04 4.87300E+03
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--1.08429E+05 1.66398E+04-7.68538E+04 2.45991E+04
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--1.44343E+04-1.26607E+03-8.63687E+03-2.45613E+02
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-frame
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--1.09040E+05 1.67421E+04-7.74045E+04 2.50033E+04
--5.24012E+04 1.01216E+04 0.00000E+00-1.05584E+05
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--1.44648E+04-1.30473E+03-8.33438E+03-3.29575E+02
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--1.44648E+04 2.66579E+03-5.67604E+03
-]]></document>
- <infoset>
- <dfdlInfoset>
-<ex: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 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>
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- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">100.23</value>
- </number>
- <number>
- <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 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 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 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 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 xsi:type="xsd:string">Number of solute SHAKE iterations</local_name>
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- <value xsi:type="xsd:float">1</value>
- </number>
- <number>
- <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 xsi:type="xsd:string">Mass density</local_name>
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- <value xsi:type="xsd:float">935.091</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">200</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">300</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">400</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">500</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">600</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">700</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">800</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">900</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1000</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1100</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1200</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1300</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1400</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1500</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1600</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 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 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 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 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 xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">304.526</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">278.323</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.99997</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.99997</value>
- </number>
- <number>
- <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">-108330</value>
- </number>
- <number>
- <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">16830.4</value>
- </number>
- <number>
- <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">-75647.1</value>
- </number>
- <number>
- <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">24706.3</value>
- </number>
- <number>
- <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">-50940.8</value>
- </number>
- <number>
- <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 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 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">-105466</value>
- </number>
- <number>
- <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">17413.2</value>
- </number>
- <number>
- <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">11331.3</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 xsi:type="xsd:string">Time per step</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.632882</value>
- </number>
- <number>
- <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">7280.93</value>
- </number>
- <number>
- <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">-6299.07</value>
- </number>
- <number>
- <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">-2150.95</value>
- </number>
- <number>
- <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">614.535</value>
- </number>
- <number>
- <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">7035.66</value>
- </number>
- <number>
- <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">-850.508</value>
- </number>
- <number>
- <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">701.16</value>
- </number>
- <number>
- <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">726.941</value>
- </number>
- <number>
- <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">4945.32</value>
- </number>
- <number>
- <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">-7396940</value>
- </number>
- <number>
- <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">52437300</value>
- </number>
- <number>
- <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">17648500</value>
- </number>
- <number>
- <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">-3591000</value>
- </number>
- <number>
- <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">-9601690</value>
- </number>
- <number>
- <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">4087680</value>
- </number>
- <number>
- <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">-5465180</value>
- </number>
- <number>
- <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">-8696050</value>
- </number>
- <number>
- <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">10050500</value>
- </number>
- <number>
- <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">3184.09</value>
- </number>
- <number>
- <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">85.7118</value>
- </number>
- <number>
- <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">13.392</value>
- </number>
- <number>
- <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">85.7118</value>
- </number>
- <number>
- <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">2925.43</value>
- </number>
- <number>
- <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">-173.054</value>
- </number>
- <number>
- <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">13.392</value>
- </number>
- <number>
- <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">-173.054</value>
- </number>
- <number>
- <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">3092.75</value>
- </number>
- <number>
- <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">4.08768</value>
- </number>
- <number>
- <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">4.08768</value>
- </number>
- <number>
- <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">4.08768</value>
- </number>
- <number>
- <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">-14576.9</value>
- </number>
- <number>
- <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">-1123.82</value>
- </number>
- <number>
- <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">-7561.06</value>
- </number>
- <number>
- <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">-244.192</value>
- </number>
- <number>
- <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">882.522</value>
- </number>
- <number>
- <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">1571.86</value>
- </number>
- <number>
- <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 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">2066.91</value>
- </number>
- <number>
- <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 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">785.215</value>
- </number>
- <number>
- <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">9152.78</value>
- </number>
- <number>
- <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">-1123.82</value>
- </number>
- <number>
- <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">-14576.9</value>
- </number>
- <number>
- <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">2613.76</value>
- </number>
- <number>
- <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">-5144.1</value>
- </number>
- </frame>
- <frame>
- <number>
- <local_name xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1700</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Time</local_name>
- <unit_type xsi:type="xsd:string">ps</unit_type>
- <value xsi:type="xsd:float">1.699</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">88746</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">4685</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">136918</value>
- </number>
- <number>
- <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 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 xsi:type="xsd:string">Volume</local_name>
- <unit_type xsi:type="xsd:string">nm**3</unit_type>
- <value xsi:type="xsd:float">68.1864</value>
- </number>
- <number>
- <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">986.583</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure</local_name>
- <unit_type xsi:type="xsd:string">Pa</unit_type>
- <value xsi:type="xsd:float">-48231300</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure scaling</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999956</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">302.397</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">305.927</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">275.127</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999932</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999932</value>
- </number>
- <number>
- <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">-108637</value>
- </number>
- <number>
- <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">16640.7</value>
- </number>
- <number>
- <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">-75874.5</value>
- </number>
- <number>
- <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">24777.9</value>
- </number>
- <number>
- <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">-51096.6</value>
- </number>
- <number>
- <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 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 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">-105650</value>
- </number>
- <number>
- <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">17277.6</value>
- </number>
- <number>
- <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">11523.7</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 xsi:type="xsd:string">Time per step</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.634064</value>
- </number>
- <number>
- <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">8272.88</value>
- </number>
- <number>
- <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">146.839</value>
- </number>
- <number>
- <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">1898.31</value>
- </number>
- <number>
- <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">3223.4</value>
- </number>
- <number>
- <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">7840.18</value>
- </number>
- <number>
- <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">788.899</value>
- </number>
- <number>
- <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">1635.65</value>
- </number>
- <number>
- <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">2136.65</value>
- </number>
- <number>
- <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">8250.57</value>
- </number>
- <number>
- <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">-19097900</value>
- </number>
- <number>
- <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">-3196130</value>
- </number>
- <number>
- <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">-15486900</value>
- </number>
- <number>
- <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">-28169900</value>
- </number>
- <number>
- <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">-13138200</value>
- </number>
- <number>
- <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">-6143910</value>
- </number>
- <number>
- <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">-13354700</value>
- </number>
- <number>
- <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">-17084100</value>
- </number>
- <number>
- <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">-15995200</value>
- </number>
- <number>
- <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">2960.09</value>
- </number>
- <number>
- <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">-123.449</value>
- </number>
- <number>
- <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">-4.7728</value>
- </number>
- <number>
- <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">-123.449</value>
- </number>
- <number>
- <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">3110.83</value>
- </number>
- <number>
- <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">16.01</value>
- </number>
- <number>
- <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">-4.7728</value>
- </number>
- <number>
- <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">16.01</value>
- </number>
- <number>
- <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">3140.05</value>
- </number>
- <number>
- <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">4.08538</value>
- </number>
- <number>
- <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">4.08538</value>
- </number>
- <number>
- <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">4.08538</value>
- </number>
- <number>
- <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">-14438.2</value>
- </number>
- <number>
- <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">-1192.91</value>
- </number>
- <number>
- <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">-7702.33</value>
- </number>
- <number>
- <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">-236.294</value>
- </number>
- <number>
- <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">921.765</value>
- </number>
- <number>
- <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">1632.94</value>
- </number>
- <number>
- <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 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">2043.25</value>
- </number>
- <number>
- <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 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">792.252</value>
- </number>
- <number>
- <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">9032.01</value>
- </number>
- <number>
- <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">-1192.91</value>
- </number>
- <number>
- <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">-14438.2</value>
- </number>
- <number>
- <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">2583.75</value>
- </number>
- <number>
- <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">-5178.2</value>
- </number>
- </frame>
- <frame>
- <number>
- <local_name xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1800</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Time</local_name>
- <unit_type xsi:type="xsd:string">ps</unit_type>
- <value xsi:type="xsd:float">1.799</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">89030</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">4701</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">137387</value>
- </number>
- <number>
- <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 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 xsi:type="xsd:string">Volume</local_name>
- <unit_type xsi:type="xsd:string">nm**3</unit_type>
- <value xsi:type="xsd:float">67.9477</value>
- </number>
- <number>
- <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">990.049</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure</local_name>
- <unit_type xsi:type="xsd:string">Pa</unit_type>
- <value xsi:type="xsd:float">-9925050</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure scaling</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999991</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">302.084</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">303.046</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">294.651</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999948</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999948</value>
- </number>
- <number>
- <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">-108316</value>
- </number>
- <number>
- <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">16719.2</value>
- </number>
- <number>
- <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">-75873.8</value>
- </number>
- <number>
- <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">24752.3</value>
- </number>
- <number>
- <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">-51121.5</value>
- </number>
- <number>
- <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 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 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">-105451</value>
- </number>
- <number>
- <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">17450.6</value>
- </number>
- <number>
- <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">11393.7</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 xsi:type="xsd:string">Time per step</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.637802</value>
- </number>
- <number>
- <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">3949.16</value>
- </number>
- <number>
- <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">-373.722</value>
- </number>
- <number>
- <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">-3779.14</value>
- </number>
- <number>
- <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">-207.193</value>
- </number>
- <number>
- <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">8933.33</value>
- </number>
- <number>
- <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">1151.99</value>
- </number>
- <number>
- <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">681.464</value>
- </number>
- <number>
- <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">593.491</value>
- </number>
- <number>
- <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">6339.09</value>
- </number>
- <number>
- <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">16513400</value>
- </number>
- <number>
- <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">3390320</value>
- </number>
- <number>
- <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">29817400</value>
- </number>
- <number>
- <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">2033740</value>
- </number>
- <number>
- <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">-23979300</value>
- </number>
- <number>
- <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">-9537590</value>
- </number>
- <number>
- <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">-6519660</value>
- </number>
- <number>
- <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">-4987960</value>
- </number>
- <number>
- <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">-2459150</value>
- </number>
- <number>
- <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">2988.14</value>
- </number>
- <number>
- <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">21.2307</value>
- </number>
- <number>
- <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">-59.4328</value>
- </number>
- <number>
- <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">21.2307</value>
- </number>
- <number>
- <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">2994.86</value>
- </number>
- <number>
- <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">-9.40622</value>
- </number>
- <number>
- <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">-59.4328</value>
- </number>
- <number>
- <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">-9.40622</value>
- </number>
- <number>
- <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">3018.61</value>
- </number>
- <number>
- <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">4.08061</value>
- </number>
- <number>
- <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">4.08061</value>
- </number>
- <number>
- <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">4.08061</value>
- </number>
- <number>
- <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">-14524.7</value>
- </number>
- <number>
- <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">-1200.54</value>
- </number>
- <number>
- <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">-7622.4</value>
- </number>
- <number>
- <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">-335.106</value>
- </number>
- <number>
- <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">804.683</value>
- </number>
- <number>
- <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">1419.74</value>
- </number>
- <number>
- <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 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">2104.49</value>
- </number>
- <number>
- <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 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">804.218</value>
- </number>
- <number>
- <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">9160.85</value>
- </number>
- <number>
- <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">-1200.54</value>
- </number>
- <number>
- <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">-14524.7</value>
- </number>
- <number>
- <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">2767.1</value>
- </number>
- <number>
- <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">-5410.04</value>
- </number>
- </frame>
- <frame>
- <number>
- <local_name xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">1900</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Time</local_name>
- <unit_type xsi:type="xsd:string">ps</unit_type>
- <value xsi:type="xsd:float">1.899</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">89176</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">4643</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">139428</value>
- </number>
- <number>
- <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 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 xsi:type="xsd:string">Volume</local_name>
- <unit_type xsi:type="xsd:string">nm**3</unit_type>
- <value xsi:type="xsd:float">67.8322</value>
- </number>
- <number>
- <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">991.734</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure</local_name>
- <unit_type xsi:type="xsd:string">Pa</unit_type>
- <value xsi:type="xsd:float">-56372400</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure scaling</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999949</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">300.56</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">302.603</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">284.776</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999963</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999963</value>
- </number>
- <number>
- <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">-108022</value>
- </number>
- <number>
- <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">16265.5</value>
- </number>
- <number>
- <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">-75790.3</value>
- </number>
- <number>
- <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">24627.4</value>
- </number>
- <number>
- <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">-51162.9</value>
- </number>
- <number>
- <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 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 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">-105133</value>
- </number>
- <number>
- <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">17076.3</value>
- </number>
- <number>
- <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">11373.9</value>
- </number>
- <number>
- <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 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 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 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 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 xsi:type="xsd:string">Synchronization time</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.00006</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Efficiency load balancing</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999905</value>
- </number>
- <number>
- <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">0.634126</value>
- </number>
- <number>
- <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">7458.43</value>
- </number>
- <number>
- <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">-823.785</value>
- </number>
- <number>
- <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">1802.94</value>
- </number>
- <number>
- <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">534.996</value>
- </number>
- <number>
- <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">10508.2</value>
- </number>
- <number>
- <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">-798.894</value>
- </number>
- <number>
- <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">527.565</value>
- </number>
- <number>
- <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">-1108.23</value>
- </number>
- <number>
- <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">6827.33</value>
- </number>
- <number>
- <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">-13572200</value>
- </number>
- <number>
- <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">7327650</value>
- </number>
- <number>
- <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">-14138400</value>
- </number>
- <number>
- <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">-3759660</value>
- </number>
- <number>
- <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">-36115400</value>
- </number>
- <number>
- <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">5223230</value>
- </number>
- <number>
- <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">-3731680</value>
- </number>
- <number>
- <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">7747360</value>
- </number>
- <number>
- <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">-6684720</value>
- </number>
- <number>
- <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">2897.56</value>
- </number>
- <number>
- <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">37.1198</value>
- </number>
- <number>
- <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">35.1184</value>
- </number>
- <number>
- <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">37.1198</value>
- </number>
- <number>
- <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">3041.07</value>
- </number>
- <number>
- <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">-79.3861</value>
- </number>
- <number>
- <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">35.1184</value>
- </number>
- <number>
- <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">-79.3861</value>
- </number>
- <number>
- <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">3004.05</value>
- </number>
- <number>
- <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">4.0783</value>
- </number>
- <number>
- <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">4.0783</value>
- </number>
- <number>
- <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">4.0783</value>
- </number>
- <number>
- <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">-14631.7</value>
- </number>
- <number>
- <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">-1243.34</value>
- </number>
- <number>
- <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">-7501.29</value>
- </number>
- <number>
- <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">-364.551</value>
- </number>
- <number>
- <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">928.826</value>
- </number>
- <number>
- <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">1557.84</value>
- </number>
- <number>
- <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 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">2105.8</value>
- </number>
- <number>
- <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 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">797.024</value>
- </number>
- <number>
- <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">9122.22</value>
- </number>
- <number>
- <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">-1243.34</value>
- </number>
- <number>
- <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">-14631.7</value>
- </number>
- <number>
- <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">2674.36</value>
- </number>
- <number>
- <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">-5296.27</value>
- </number>
- </frame>
- <frame>
- <number>
- <local_name xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">2000</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Time</local_name>
- <unit_type xsi:type="xsd:string">ps</unit_type>
- <value xsi:type="xsd:float">1.999</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">89434</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">4641</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">143306</value>
- </number>
- <number>
- <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 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 xsi:type="xsd:string">Volume</local_name>
- <unit_type xsi:type="xsd:string">nm**3</unit_type>
- <value xsi:type="xsd:float">67.6116</value>
- </number>
- <number>
- <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">994.969</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure</local_name>
- <unit_type xsi:type="xsd:string">Pa</unit_type>
- <value xsi:type="xsd:float">-19624000</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure scaling</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999982</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">301.417</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">302.971</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">289.413</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999908</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999908</value>
- </number>
- <number>
- <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">-109082</value>
- </number>
- <number>
- <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">16998.3</value>
- </number>
- <number>
- <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">-75977.9</value>
- </number>
- <number>
- <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">24697.7</value>
- </number>
- <number>
- <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">-51280.2</value>
- </number>
- <number>
- <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 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 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">-106255</value>
- </number>
- <number>
- <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">17748.8</value>
- </number>
- <number>
- <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">11535</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 xsi:type="xsd:string">Time per step</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.636584</value>
- </number>
- <number>
- <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">6456.86</value>
- </number>
- <number>
- <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">1326.67</value>
- </number>
- <number>
- <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">-1829.85</value>
- </number>
- <number>
- <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">1371.77</value>
- </number>
- <number>
- <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">3566.19</value>
- </number>
- <number>
- <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">-2058.54</value>
- </number>
- <number>
- <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">-25.7715</value>
- </number>
- <number>
- <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">-292.876</value>
- </number>
- <number>
- <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">10522.8</value>
- </number>
- <number>
- <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">-1526630</value>
- </number>
- <number>
- <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">-9289970</value>
- </number>
- <number>
- <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">15384700</value>
- </number>
- <number>
- <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">-9659120</value>
- </number>
- <number>
- <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">19016900</value>
- </number>
- <number>
- <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">17262000</value>
- </number>
- <number>
- <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">615295</value>
- </number>
- <number>
- <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">2807200</value>
- </number>
- <number>
- <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">-37114300</value>
- </number>
- <number>
- <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">3135.19</value>
- </number>
- <number>
- <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">95.9509</value>
- </number>
- <number>
- <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">24.6935</value>
- </number>
- <number>
- <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">95.9509</value>
- </number>
- <number>
- <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">2944.55</value>
- </number>
- <number>
- <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">25.0121</value>
- </number>
- <number>
- <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">24.6935</value>
- </number>
- <number>
- <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">25.0121</value>
- </number>
- <number>
- <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">2994.64</value>
- </number>
- <number>
- <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">4.07387</value>
- </number>
- <number>
- <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">4.07387</value>
- </number>
- <number>
- <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">4.07387</value>
- </number>
- <number>
- <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">-14635.6</value>
- </number>
- <number>
- <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">-1204.41</value>
- </number>
- <number>
- <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">-7390.23</value>
- </number>
- <number>
- <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">-316.781</value>
- </number>
- <number>
- <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">945.287</value>
- </number>
- <number>
- <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">1621.04</value>
- </number>
- <number>
- <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 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">2004.7</value>
- </number>
- <number>
- <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 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">770.723</value>
- </number>
- <number>
- <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">9077.41</value>
- </number>
- <number>
- <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">-1204.41</value>
- </number>
- <number>
- <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">-14635.6</value>
- </number>
- <number>
- <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">2717.91</value>
- </number>
- <number>
- <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">-5274.4</value>
- </number>
- </frame>
- <frame>
- <number>
- <local_name xsi:type="xsd:string">Step</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">2100</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Time</local_name>
- <unit_type xsi:type="xsd:string">ps</unit_type>
- <value xsi:type="xsd:float">2.099</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solvent interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">89315</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solvent-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">4669</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Number solute-solute interactions SR</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">143783</value>
- </number>
- <number>
- <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 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 xsi:type="xsd:string">Volume</local_name>
- <unit_type xsi:type="xsd:string">nm**3</unit_type>
- <value xsi:type="xsd:float">67.5167</value>
- </number>
- <number>
- <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">996.368</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure</local_name>
- <unit_type xsi:type="xsd:string">Pa</unit_type>
- <value xsi:type="xsd:float">-63362700</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Pressure scaling</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999943</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">301.68</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solvent</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">302.252</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature solute</local_name>
- <unit_type xsi:type="xsd:string">K</unit_type>
- <value xsi:type="xsd:float">297.264</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solvent</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999938</value>
- </number>
- <number>
- <local_name xsi:type="xsd:string">Temperature scaling solute</local_name>
- <unit_type xsi:type="xsd:string" />
- <value xsi:type="xsd:float">0.999938</value>
- </number>
- <number>
- <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">-108331</value>
- </number>
- <number>
- <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">16495</value>
- </number>
- <number>
- <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">-75975.1</value>
- </number>
- <number>
- <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">24719.2</value>
- </number>
- <number>
- <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">-51255.9</value>
- </number>
- <number>
- <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 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 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">-105548</value>
- </number>
- <number>
- <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">17244.4</value>
- </number>
- <number>
- <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">11417.9</value>
- </number>
- <number>
- <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 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 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 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 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 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 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 xsi:type="xsd:string">Time per step</local_name>
- <unit_type xsi:type="xsd:string">s</unit_type>
- <value xsi:type="xsd:float">0.644752</value>
- </number>
- <number>
- <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">9404.76</value>
- </number>
- <number>
- <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">4346.57</value>
- </number>
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