[gmx-users] energy group exclusion

Erik Lindahl lindahl at stanford.edu
Wed Jan 15 20:01:01 CET 2003

David L. Bostick wrote:

>Does the option
>energygrp_excl = group1 group2
>in the mdp file force mdrun to exclude the calculation of nonbonded force
>on group1 due to group2 (and vice versa)?  It would make sense that it
>does, since force = -grad(energy) but these may be calculated separately by mdrun.
>However, I just want to be sure.
Hi David,

Yes - it excludes all nonbonded interactions between group1 and group2.



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