[gmx-users] About exclusion of non-bonded interaction for pairs of energy groups

Mark Abraham Mark.Abraham at anu.edu.au
Sun Jul 26 14:23:38 CEST 2009

Lee Soin wrote:
> Hello!
> I've read from the manual that the mdp option energygrp_excl can exclude
> pairs of energy groups for non-bonded interactions. But now I would like to
> remove all other non-bonded interactions but retain the repulsive part of
> the VDW interaction for a pair of energy group. Is there a way to do so?

Use grompp -pp to get a fully preprocessed .top file, and edit that to 
zero all the charges and dispersive LJ parameters.


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