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<cg>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<!-- types involved in this interaction -->
<type1>CG</type1>
<type2>CG</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0</min>
<max>1.4</max>
<step>0.002</step>
<inverse>
<!-- target distribution (rdf), just give gromacs rdf.xvg -->
<target>rdf_CG_CG_aim.xvg</target>
<!-- update cycles -->
<do_potential>1</do_potential>
<!-- additional post processing of dU before added to potential -->
<post_update></post_update>
<!-- additional post processing of U after dU added to potential -->
<post_add></post_add>
<!-- name of the table for gromacs run -->
<gromacs>
<table>table_CG_CG.xvg</table>
</gromacs>
<optimizer>
<target_weights>1 0</target_weights>
<function>4*eps*((sig/x)**12-(sig/x)**6)</function>
<parameters>eps sig</parameters>
<targets>rdf density</targets>
<rdf>
<target>rdf_CG_CG_aim.xvg</target>
<weight>(x>0.6)?0:1</weight>
</rdf>
<density>
<target>dens_CG_CG_aim.xvg</target>
<min>0</min>
<max>10.6</max>
<step>0.2</step>
<axis>z</axis>
</density>
</optimizer>
</inverse>
</non-bonded>
<inverse>
<!-- general options for inverse script -->
<!-- 300*0.00831451 gromacs units -->
<kBT>2.49435</kBT>
<!-- use gromacs as simulation program -->
<program>gromacs</program>
<!-- gromacs specific options -->
<gromacs>
<pre_simulation>yes
<mdp>grompp.prep.mdp</mdp>
</pre_simulation>
<!-- trash so many frames at the beginning -->
<equi_time>0</equi_time>
<!-- grid for table*.xvg !-->
<table_bins>0.002</table_bins>
<!-- cut the potential at this value (gromacs bug) -->
<pot_max>1000000</pot_max>
<!-- extend the tables to this value -->
<table_end>3.0</table_end>
</gromacs>
<!-- these files are copied for each new run -->
<filelist>grompp.prep.mdp grompp.mdp topol.top table.xvg index.ndx</filelist>
<!-- do so many iterations -->
<iterations_max>300</iterations_max>
<!-- ibm: inverse boltzmann imc: inverse monte carlo -->
<method>optimizer</method>
<optimizer>
<type>simplex</type>
</optimizer>
<!-- write log to this file -->
<log_file>inverse.log</log_file>
<!-- write restart step to this file -->
</inverse>
</cg>
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