On Wed, Nov 19, 2008 at 5:49 AM, Mark Abraham <[EMAIL PROTECTED]> 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. _______________________________________________ gmx-users mailing list gmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
