[gmx-users] Re: how to turn off the interamolecular interaction

Suman Chakrabarty suman at sscu.iisc.ernet.in
Wed Nov 19 17:56:51 CET 2008

On Wed, Nov 19, 2008 at 5:49 AM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> xianghong qi wrote:
>> Dear  all:
>> I have a simple system which has two methane molecules with water. Now I
>> need turn off the intermolecular interactions between these two methanes and
>> just run
>> simulation. So I can get the random placement of two methanes.  The
>> question is how to turn off the intermolecular interaction. Does anyone have
>> suggestions for that?
> Look for "energy group exclusions" in the manual.

On a related note, if "energygrp_excl" is used in mdp file, will the [
pairs ] entry in the topology file be used? Intuitively it should not,
because that is non-bonded interaction as well. But I just wanted to


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