Hello users,
I intend to do IBI for both bonded and non-bonded interactions. Mine is a
two-component system, hence I have two mapping files, one for the polymer
and the other for water. In the hexane ibi-bonded tutorial, only one
mapping file has been provided in the settings.xml since the system is just
hexane.
Below is a segment of the settings.xml. How do I include the two mapping
files in the '<map>hexane_cg.xml</map> , section?
<equi_time>10</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>
<map>hexane_cg.xml</map>
<!-- these files are copied for each new run -->
<filelist>grompp.mdp topol.top table.xvg index.ndx</filelist>
<!-- do so many iterations -->
<iterations_max>500</iterations_max>
Many Thanks.
-Pallavi Banerjee
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