[gmx-developers] Force groups?

[hessb at mpip-mainz.mpg.de]

Hi,

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

> 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
> it
> would be to modify the source code to do this?
> Many thanks
> Chze Ling Wee
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