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sample-prebuilt-par.xml
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sample-prebuilt-par.xml
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<configuration>
<parameters>
<parameter>
<filename>water_mie.par</filename>
<name>epsilon</name>
<kind>continuous</kind>
<start>30</start>
<end>120</end>
<pattern>EEEEEEE</pattern>
</parameter>
<parameter>
<filename>water_mie.par</filename>
<name>sigma</name>
<kind>continuous</kind>
<start>3.0</start>
<end>4.5</end>
<pattern>SSSSSSSSS</pattern>
</parameter>
</parameters>
<data>
<temperature>
<temp>300</temp>
<expt_dens>996.56</expt_dens>
</temperature>
<temperature>
<temp>373</temp>
<expt_dens>958.46</expt_dens>
</temperature>
<temperature>
<temp>450</temp>
<expt_dens>890.34</expt_dens>
</temperature>
<temperature>
<temp>550</temp>
<expt_dens>755.81</expt_dens>
</temperature>
</data>
<pso>
<w>0.715</w>
<c1>1.7</c1>
<c2>1.7</c2>
</pso>
<simulation>
<executable>GOMC_CPU_NPT</executable>
</simulation>
</configuration>