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

[Suman Chakrabarty]

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
confirm.


Regards,
Suman.