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

xianghong qi xianghong001 at gmail.com
Wed Nov 19 07:31:47 CET 2008

Thanks, Mark.  That means I can set energygrp_excl = Protein Protein, then I
can get rid of  those parameter which are related to electrostatics, Vdw(
like rcoulomb, vdw-type, rvdw, rvdw-switch, etc).  Am I right?
Thanks so much.
-Xianghong Qi

On Tue, Nov 18, 2008 at 7:19 PM, 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.
> Mark
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Some people make the world more special just by being in it.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081119/1337f837/attachment.html>

More information about the gromacs.org_gmx-users mailing list