[gmx-users] Force groups?

Chze Ling Wee chzelingwee at gmail.com
Mon May 11 17:59:56 CEST 2009

Hi Berk - many thanks for your reply and apologies for cross-posting.
Kind Regards
Chze Ling

On Mon, May 11, 2009 at 3:04 PM, Berk Hess <gmx3 at hotmail.com> wrote:

>  Hi,
> Please do not send the same question to multiple mailing lists,
> (multiple) people might answer the same questions multiple times then.
> Here is my answer on gmx-developers:
> You will have to use mdrun -rerun
> with different tpr files where you on switch off all the interactions
> between all energy groups except between the peptide and the group
> you want using the mdp options:
> energygrps
> energygrp_excl
> Note that these forces will probably be extremely noisy
> and difficult to make sense of.
> Berk
> ------------------------------
> Date: Mon, 11 May 2009 14:42:58 +0100
> From: chzelingwee at gmail.com
> To: gmx-users at gromacs.org; gmx-developers at gromacs.org
> CC:
> Subject: [gmx-users] Force groups?
> Hi - I wonder if it is possible in Gromacs3/4 to write out the forces
> acting on a peptide due to its interaction with different components in the
> system e.g. waters, lipids, etc? If not, could someone comment on how
> difficult to would be to modify the source code to do this?
> Many thanks
> Chze Ling Wee
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