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eingabe-argon_cooling.xml
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eingabe-argon_cooling.xml
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<?xml version="1.0"?>
<molsimdata xmlns="http://www.example.org/input" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.example.org/input molsim-input.xsd">
<outputbasename>output/MD_vtk</outputbasename>
<writefreq>100</writefreq>
<timestep>0.001</timestep>
<endtime>250</endtime>
<force>smoothedLennardJones</force>
<gravity>0</gravity>
<domain>
<size x="9.2" y="9.2" z="9.2"/>
<cutoff>2.3</cutoff>
<boundaries>
<front>periodic</front>
<back>periodic</back>
<left>periodic</left>
<right>periodic</right>
<top>periodic</top>
<bottom>periodic</bottom>
</boundaries>
</domain>
<thermostat>
<inittemp>3.0</inittemp>
<starttime>50</starttime>
<targettemp>0.5</targettemp>
<tempdiff>7.8e-4</tempdiff>
<interval>50</interval>
</thermostat>
<objectlist>
<inputfiles>
<particles>argon_equilibrated.txt</particles>
</inputfiles>
</objectlist>
<particleTypes>
<type id="0" sigma="1.0" epsilon="1.0" />
</particleTypes>
</molsimdata>