Dear VOTCA users,
I need a help to use pressure correction during nonbond IBI
calculation. Without the pressure correction, the derived CG potentials do
not give the right density close to experiment. The density is much lower
than the experiment. Therefore, I would like to re-derive nonbond
potentials using pressure correction. The previous setting.xml for nonbond
IBI is like below for example. Where do I need to put the <p_target>,
<post_update>, <pressure>, <type>, etc? Do I need to put those blocks in
the <inverse> block?
I am not sure the syntax for the pressure correction. Would you please give
me a comment or example script? Thank you very much.
<non-bonded>
<!-- name of the interaction -->
<name>A-A</name>
<!-- types involved in this interaction -->
<type1>A</type1>
<type2>A</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.32</min>
<max>1.47</max>
<step>0.01</step>
<inverse>
<!-- target distribution (rdf), just give gromas rdf.xvg -->
<target>CG-CG.A-A.dist.tgt</target>
<!-- update cycles -->
<do_potential>1 0 0 0 0 0 0 0 0 0 0 0 0 0 0</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>convergence</post_add>
<!-- name of the table for gromacs run -->
<gromacs>
<table>table_A_A.xvg</table>
</gromacs>
</inverse>
</non-bonded>
Best regards,
Changwoon Jang,
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