[gmx-users] Force groups?

Berk Hess gmx3 at hotmail.com
Mon May 11 16:04:29 CEST 2009


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:

Note that these forces will probably be extremely noisy
and difficult to make sense of.


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
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 thanksChze Ling Wee

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