<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:gm="http://www.iochem-bd.org/dictionary/gromacs/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gromacs.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">GROMACS</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string">2024.3</scalar>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">md</scalar>
</parameter>
<parameter dictRef="gm:dt">
<scalar dataType="xsd:string">0.002</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">20000000      ; set time as needed</scalar>
</parameter>
<parameter dictRef="gm:constraints">
<scalar dataType="xsd:string">h-bonds</scalar>
</parameter>
<parameter dictRef="gm:constraint.algorithm">
<scalar dataType="xsd:string">lincs</scalar>
</parameter>
<parameter dictRef="gm:lincs.iter">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:lincs.order">
<scalar dataType="xsd:string">4</scalar>
</parameter>
<parameter dictRef="gm:cutoff.scheme">
<scalar dataType="xsd:string">Verlet</scalar>
</parameter>
<parameter dictRef="gm:nstlist">
<scalar dataType="xsd:string">20</scalar>
</parameter>
<parameter dictRef="gm:ns.type">
<scalar dataType="xsd:string">grid</scalar>
</parameter>
<parameter dictRef="gm:rlist">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:rvdw">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:dispcorr">
<scalar dataType="xsd:string">EnerPres</scalar>
</parameter>
<parameter dictRef="gm:coulombtype">
<scalar dataType="xsd:string">PME</scalar>
</parameter>
<parameter dictRef="gm:pme.order">
<scalar dataType="xsd:string">4</scalar>
</parameter>
<parameter dictRef="gm:fourierspacing">
<scalar dataType="xsd:string">0.12</scalar>
</parameter>
<parameter dictRef="gm:tcoupl">
<scalar dataType="xsd:string">Berendsen</scalar>
</parameter>
<parameter dictRef="gm:tc.grps">
<scalar dataType="xsd:string">System</scalar>
</parameter>
<parameter dictRef="gm:tau.t">
<scalar dataType="xsd:string">1.0</scalar>
</parameter>
<parameter dictRef="gm:ref.t">
<scalar dataType="xsd:string">298</scalar>
</parameter>
<parameter dictRef="gm:pcoupl">
<scalar dataType="xsd:string">Berendsen</scalar>
</parameter>
<parameter dictRef="gm:pcoupltype">
<scalar dataType="xsd:string">isotropic</scalar>
</parameter>
<parameter dictRef="gm:tau.p">
<scalar dataType="xsd:string">2.0</scalar>
</parameter>
<parameter dictRef="gm:ref.p">
<scalar dataType="xsd:string">1.0</scalar>
</parameter>
<parameter dictRef="gm:compressibility">
<scalar dataType="xsd:string">1e-6</scalar>
</parameter>
<parameter dictRef="gm:nstcomm">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:comm.mode">
<scalar dataType="xsd:string">linear</scalar>
</parameter>
<parameter dictRef="gm:comm.grps">
<scalar dataType="xsd:string">System</scalar>
</parameter>
<parameter dictRef="gm:nstenergy">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstlog">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstxout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstvout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstfout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstxout.compressed">
<scalar dataType="xsd:string">5000         ; 10 ps during equil</scalar>
</parameter>
<parameter dictRef="gm:compressed.x.precision">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="gm:nrdf">
<array dataType="xsd:string" size="1">20097</array>
</parameter>
<parameter dictRef="gm:integrator">
<scalar dataType="xsd:string">md</scalar>
</parameter>
<parameter dictRef="gm:tinit">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:dt">
<scalar dataType="xsd:string">0.002</scalar>
</parameter>
<parameter dictRef="gm:nsteps">
<scalar dataType="xsd:string">20000000</scalar>
</parameter>
<parameter dictRef="gm:init.step">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:simulation.part">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:mts">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:mass.repartition.factor">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:comm.mode">
<scalar dataType="xsd:string">Linear</scalar>
</parameter>
<parameter dictRef="gm:nstcomm">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:bd.fric">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:ld.seed">
<scalar dataType="xsd:string">904911866</scalar>
</parameter>
<parameter dictRef="gm:emtol">
<scalar dataType="xsd:string">10</scalar>
</parameter>
<parameter dictRef="gm:emstep">
<scalar dataType="xsd:string">0.01</scalar>
</parameter>
<parameter dictRef="gm:niter">
<scalar dataType="xsd:string">20</scalar>
</parameter>
<parameter dictRef="gm:fcstep">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstcgsteep">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nbfgscorr">
<scalar dataType="xsd:string">10</scalar>
</parameter>
<parameter dictRef="gm:rtpi">
<scalar dataType="xsd:string">0.05</scalar>
</parameter>
<parameter dictRef="gm:nstxout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstvout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstfout">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:nstlog">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstcalcenergy">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:nstenergy">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:nstxout.compressed">
<scalar dataType="xsd:string">5000</scalar>
</parameter>
<parameter dictRef="gm:compressed.x.precision">
<scalar dataType="xsd:string">1000</scalar>
</parameter>
<parameter dictRef="gm:cutoff.scheme">
<scalar dataType="xsd:string">Verlet</scalar>
</parameter>
<parameter dictRef="gm:nstlist">
<scalar dataType="xsd:string">20</scalar>
</parameter>
<parameter dictRef="gm:pbc">
<scalar dataType="xsd:string">xyz</scalar>
</parameter>
<parameter dictRef="gm:periodic.molecules">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:verlet.buffer.tolerance">
<scalar dataType="xsd:string">0.005</scalar>
</parameter>
<parameter dictRef="gm:verlet.buffer.pressure.tolerance">
<scalar dataType="xsd:string">0.5</scalar>
</parameter>
<parameter dictRef="gm:rlist">
<scalar dataType="xsd:string">1.215</scalar>
</parameter>
<parameter dictRef="gm:coulombtype">
<scalar dataType="xsd:string">PME</scalar>
</parameter>
<parameter dictRef="gm:coulomb.modifier">
<scalar dataType="xsd:string">Potential-shift</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb.switch">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:rcoulomb">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:epsilon.r">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:epsilon.rf">
<scalar dataType="xsd:string">inf</scalar>
</parameter>
<parameter dictRef="gm:vdw.type">
<scalar dataType="xsd:string">Cut-off</scalar>
</parameter>
<parameter dictRef="gm:vdw.modifier">
<scalar dataType="xsd:string">Potential-shift</scalar>
</parameter>
<parameter dictRef="gm:rvdw.switch">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:rvdw">
<scalar dataType="xsd:string">1.2</scalar>
</parameter>
<parameter dictRef="gm:dispcorr">
<scalar dataType="xsd:string">EnerPres</scalar>
</parameter>
<parameter dictRef="gm:table.extension">
<scalar dataType="xsd:string">1</scalar>
</parameter>
<parameter dictRef="gm:fourierspacing">
<scalar dataType="xsd:string">0.12</scalar>
</parameter>
<parameter dictRef="gm:fourier.nx">
<scalar dataType="xsd:string">42</scalar>
</parameter>
<parameter dictRef="gm:fourier.ny">
<scalar dataType="xsd:string">42</scalar>
</parameter>
<parameter dictRef="gm:fourier.nz">
<scalar dataType="xsd:string">42</scalar>
</parameter>
<parameter dictRef="gm:pme.order">
<scalar dataType="xsd:string">4</scalar>
</parameter>
<parameter dictRef="gm:ewald.rtol">
<scalar dataType="xsd:string">1e-05</scalar>
</parameter>
<parameter dictRef="gm:ewald.rtol.lj">
<scalar dataType="xsd:string">0.001</scalar>
</parameter>
<parameter dictRef="gm:lj.pme.comb.rule">
<scalar dataType="xsd:string">Geometric</scalar>
</parameter>
<parameter dictRef="gm:ewald.geometry">
<scalar dataType="xsd:string">3d</scalar>
</parameter>
<parameter dictRef="gm:epsilon.surface">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:ensemble.temperature.setting">
<scalar dataType="xsd:string">constant</scalar>
</parameter>
<parameter dictRef="gm:ensemble.temperature">
<scalar dataType="xsd:string">298</scalar>
</parameter>
<parameter dictRef="gm:tcoupl">
<scalar dataType="xsd:string">Berendsen</scalar>
</parameter>
<parameter dictRef="gm:nsttcouple">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:nh.chain.length">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:print.nose.hoover.chain.variables">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:pcoupl">
<scalar dataType="xsd:string">Berendsen</scalar>
</parameter>
<parameter dictRef="gm:pcoupltype">
<scalar dataType="xsd:string">Isotropic</scalar>
</parameter>
<parameter dictRef="gm:nstpcouple">
<scalar dataType="xsd:string">100</scalar>
</parameter>
<parameter dictRef="gm:tau.p">
<scalar dataType="xsd:string">2</scalar>
</parameter>
<parameter dictRef="gm:refcoord.scaling">
<scalar dataType="xsd:string">No</scalar>
</parameter>
<parameter dictRef="gm:compressibility">
<matrix cols="3" dataType="xsd:double" rows="3">1.00000e-06 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e-06 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e-06</matrix>
</parameter>
<parameter dictRef="gm:ref.p">
<matrix cols="3" dataType="xsd:double" rows="3">1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00</matrix>
</parameter>
<parameter dictRef="gm:qmmm">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:posres.com">
<array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
</parameter>
<parameter dictRef="gm:posres.comb">
<array dataType="xsd:double" size="3">0.00000e+00 0.00000e+00 0.00000e+00</array>
</parameter>
<parameter dictRef="gm:simulated.tempering">
<scalar dataType="xsd:string">false</scalar>
</parameter>
<parameter dictRef="gm:swapcoords">
<scalar dataType="xsd:string">no</scalar>
</parameter>
<parameter dictRef="gm:userint1">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint2">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint3">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userint4">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal1">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal2">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal3">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:userreal4">
<scalar dataType="xsd:string">0</scalar>
</parameter>
<parameter dictRef="gm:deform">
<matrix cols="3" dataType="xsd:double" rows="3">0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00</matrix>
</parameter>
<parameter dictRef="gm:ref.t">
<array dataType="xsd:string" size="1">298</array>
</parameter>
<parameter dictRef="gm:tau.t">
<array dataType="xsd:string" size="1">1</array>
</parameter>
<parameter dictRef="gm:annealing">
<array dataType="xsd:string" size="1">No</array>
</parameter>
<parameter dictRef="gm:annealing.npoints">
<array dataType="xsd:string" size="1">0</array>
</parameter>
<parameter dictRef="gm:acc">
<array dataType="xsd:string" size="3">0 0 0</array>
</parameter>
<parameter dictRef="gm:nfreeze">
<array dataType="xsd:string" size="3">N N N</array>
</parameter>
</parameterList>
<molecule id="initialization.0">
<crystal>
<scalar id="sc1" title="a" units="nonsi:angstrom">41.5785</scalar>
<scalar id="sc2" title="b" units="nonsi:angstrom">41.5785</scalar>
<scalar id="sc3" title="c" units="nonsi:angstrom">41.5785</scalar>
<scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
<scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
<scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
</crystal>
<atomArray>
<atom elementType="H" id="a1" x3="15.9800" xFract="0.38433325" y3="3.1300" yFract="0.07527929" z3="11.3200" zFract="0.27225609"/>
<atom elementType="O" id="a2" x3="16.7100" xFract="0.4018904" y3="2.8000" yFract="0.0673425" z3="10.7600" zFract="0.25878759"/>
<atom elementType="C" id="a3" x3="16.2000" xFract="0.38962445" y3="1.7700" yFract="0.04257008" z3="9.9200" zFract="0.23858485"/>
<atom elementType="H" id="a4" x3="15.3900" xFract="0.37014322" y3="1.2800" yFract="0.03078514" z3="10.4700" zFract="0.25181284"/>
<atom elementType="H" id="a5" x3="15.7300" xFract="0.37832053" y3="2.1200" yFract="0.05098789" z3="9.0000" zFract="0.21645803"/>
<atom elementType="C" id="a6" x3="17.2700" xFract="0.4153589" y3="0.7100" yFract="0.01707613" z3="9.6200" zFract="0.23136958"/>
<atom elementType="H" id="a7" x3="18.1700" xFract="0.4370047" y3="1.2800" yFract="0.03078514" z3="9.4200" zFract="0.2265594"/>
<atom elementType="H" id="a8" x3="16.9300" xFract="0.4071816" y3="0.1800" yFract="0.00432916" z3="8.7300" zFract="0.20996428"/>
<atom elementType="N" id="a9" x3="17.5900" xFract="0.42305518" y3="-0.3600" yFract="-0.00865832" z3="10.6400" zFract="0.25590149"/>
<atom elementType="C" id="a10" x3="16.4200" xFract="0.39491564" y3="-1.2000" yFract="-0.02886107" z3="10.9900" zFract="0.2643193"/>
<atom elementType="H" id="a11" x3="16.0200" xFract="0.38529528" y3="-1.4200" yFract="-0.03415227" z3="10.0000" zFract="0.24050892"/>
<atom elementType="H" id="a12" x3="16.6800" xFract="0.40116887" y3="-2.1500" yFract="-0.05170942" z3="11.4600" zFract="0.27562322"/>
<atom elementType="H" id="a13" x3="15.8000" xFract="0.38000409" y3="-0.6000" yFract="-0.01443054" z3="11.6700" zFract="0.28067391"/>
<atom elementType="C" id="a14" x3="18.6300" xFract="0.44806811" y3="-1.1900" yFract="-0.02862056" z3="10.0600" zFract="0.24195197"/>
<atom elementType="H" id="a15" x3="19.2500" xFract="0.46297966" y3="-0.5900" yFract="-0.01419003" z3="9.4000" zFract="0.22607838"/>
<atom elementType="H" id="a16" x3="19.3200" xFract="0.46466323" y3="-1.5500" yFract="-0.03727888" z3="10.8200" zFract="0.26023065"/>
<atom elementType="H" id="a17" x3="18.2000" xFract="0.43772623" y3="-2.0500" yFract="-0.04930433" z3="9.5300" zFract="0.229205"/>
<atom elementType="C" id="a18" x3="18.0500" xFract="0.43411859" y3="0.2200" yFract="0.0052912" z3="11.8900" zFract="0.2859651"/>
<atom elementType="H" id="a19" x3="18.0200" xFract="0.43339707" y3="-0.5600" yFract="-0.0134685" z3="12.6500" zFract="0.30424378"/>
<atom elementType="H" id="a20" x3="19.0600" xFract="0.45841" y3="0.6200" yFract="0.01491155" z3="11.8400" zFract="0.28476256"/>
<atom elementType="H" id="a21" x3="17.3000" xFract="0.41608043" y3="0.9900" yFract="0.02381038" z3="12.0700" zFract="0.29029426"/>
<atom elementType="H" id="a22" x3="41.0400" xFract="0.98704859" y3="1.5000" yFract="0.03607634" z3="36.5100" zFract="0.87809806"/>
<atom elementType="O" id="a23" x3="41.4900" xFract="0.9978715" y3="2.2700" yFract="0.05459552" z3="36.9100" zFract="0.88771841"/>
<atom elementType="C" id="a24" x3="42.8800" xFract="1.03130224" y3="2.2200" yFract="0.05339298" z3="36.7000" zFract="0.88266772"/>
<atom elementType="H" id="a25" x3="43.3300" xFract="1.04212514" y3="1.3600" yFract="0.03270921" z3="37.1900" zFract="0.89445266"/>
<atom elementType="H" id="a26" x3="42.9000" xFract="1.03178325" y3="1.9800" yFract="0.04762077" z3="35.6400" zFract="0.85717378"/>
<atom elementType="C" id="a27" x3="43.3500" xFract="1.04260615" y3="3.6300" yFract="0.08730474" z3="37.0700" zFract="0.89156655"/>
<atom elementType="H" id="a28" x3="43.0700" xFract="1.0358719" y3="3.9200" yFract="0.0942795" z3="38.0800" zFract="0.91585796"/>
<atom elementType="H" id="a29" x3="42.8000" xFract="1.02937816" y3="4.2200" yFract="0.10149476" z3="36.3400" zFract="0.8740094"/>
<atom elementType="N" id="a30" x3="44.8600" xFract="1.078923" y3="3.8600" yFract="0.09283644" z3="36.8400" zFract="0.88603485"/>
<atom elementType="C" id="a31" x3="45.3000" xFract="1.08950539" y3="5.2100" yFract="0.12530515" z3="36.9700" zFract="0.88916147"/>
<atom elementType="H" id="a32" x3="46.3900" xFract="1.11572087" y3="5.1300" yFract="0.12338107" z3="36.9200" zFract="0.88795892"/>
<atom elementType="H" id="a33" x3="44.8600" xFract="1.078923" y3="5.8000" yFract="0.13949517" z3="36.1700" zFract="0.86992075"/>
<atom elementType="H" id="a34" x3="45.0400" xFract="1.08325216" y3="5.6000" yFract="0.13468499" z3="37.9500" zFract="0.91273134"/>
<atom elementType="C" id="a35" x3="45.7300" xFract="1.09984728" y3="3.0600" yFract="0.07359573" z3="37.7700" zFract="0.90840218"/>
<atom elementType="H" id="a36" x3="46.3800" xFract="1.11548036" y3="2.4300" yFract="0.05844367" z3="37.1700" zFract="0.89397164"/>
<atom elementType="H" id="a37" x3="46.3700" xFract="1.11523985" y3="3.7000" yFract="0.0889883" z3="38.3800" zFract="0.92307322"/>
<atom elementType="H" id="a38" x3="45.1500" xFract="1.08589776" y3="2.4300" yFract="0.05844367" z3="38.4300" zFract="0.92427577"/>
<atom elementType="C" id="a39" x3="45.2100" xFract="1.08734081" y3="3.4800" yFract="0.0836971" z3="35.4700" zFract="0.85308513"/>
<atom elementType="H" id="a40" x3="44.5600" xFract="1.07170773" y3="3.9500" yFract="0.09500102" z3="34.7300" zFract="0.83528747"/>
<atom elementType="H" id="a41" x3="46.2700" xFract="1.11283476" y3="3.7200" yFract="0.08946932" z3="35.3100" zFract="0.84923699"/>
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<module cmlx:templateRef="averages">
<property>
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</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">G96Angle</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.51461e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Proper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">1.77477e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Improper Dih.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">7.70678e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-7.98072e+02</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb-14</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-2.21713e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">LJ (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-2.22599e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Disper. corr.</scalar>
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</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Coulomb (SR)</scalar>
<scalar dataType="xsd:double" dictRef="x:value">4.27800e+04</scalar>
</property>
<property>
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<scalar dataType="xsd:double" dictRef="x:value">1.15688e+03</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Potential</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.80303e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Kinetic En.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">2.49023e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Total Energy</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-1.55401e+05</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Conserved En.</scalar>
<scalar dataType="xsd:double" dictRef="x:value">-3.06564e+04</scalar>
</property>
<property>
<scalar dataType="xsd:string" dictRef="x:label">Temperature</scalar>
<scalar dataType="xsd:double" dictRef="x:value">2.98060e+02</scalar>
</property>
<vector3 dictRef="gm:box.coords">41.93730000000001 41.93730000000001 41.93730000000001</vector3>
</module>
</module>
</module>
</module>
</module>
</module>
