sample-prebuilt-par.xml

<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>