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<!-- options to perform relative entropy iterations -->
<cg>
<!-- non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<!-- specify type of CG pair -->
<type1>CG</type1>
<type2>CG</type2>
<!-- min, max and step size distance for pot (max=cutoff) -->
<min>0.0</min>
<max>0.9</max>
<step>0.002</step>
<re>
<!-- function form for the potential (lj126 or ljg or cbspl)-->
<function>cbspl</function>
<cbspl>
<!-- no. of knots for cbspl function -->
<nknots>48</nknots>
</cbspl>
</re>
<inverse>
<!-- target distribution (rdf), just give gromacs rdf.xvg -->
<target>CG-CG.dist.tgt</target>
<gromacs>
<!-- name of the table for gromacs run -->
<table>table_CG_CG.xvg</table>
</gromacs>
<!-- do convergence -->
<post_add>acc_convergence average</post_add>
<post_add_options>
<!-- convergence check options -->
<convergence>
<!-- for RE we check change in potentials/parameters (new-cur) -->
<what>pot</what>
<weight>1.0</weight>
<base>cur</base>
<norm>2</norm>
</convergence>
<average>
<what>param pot</what>
</average>
</post_add_options>
</inverse>
</non-bonded>
<inverse>
<!-- System T = 300*0.00831451 kBT units -->
<kBT>2.4942</kBT>
<!-- use gromacs as simulation program -->
<program>gromacs</program>
<!-- gromacs specific options -->
<gromacs>
<!-- trash so many frames at the beginning -->
<equi_time>20</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>2.5</table_end>
</gromacs>
<!-- these files are copied for each new run -->
<filelist>grompp.mdp topol.top table.xvg index.ndx</filelist>
<!-- do so many iterations -->
<iterations_max>300</iterations_max>
<!-- ibi: inverse boltzmann imc: inverse monte carlo re: relative entropy-->
<method>re</method>
<!-- scaling parameter for the update-->
<scale>0.5</scale>
<!-- convergence check options -->
<convergence_check>
<type>default</type>
<limit>0.0001</limit>
</convergence_check>
<average>
<steps>50</steps>
</average>
<!-- directory for user scripts -->
<scriptpath></scriptpath>
</inverse>
</cg>
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