[gmx-users] energy group exclusion

[Erik Lindahl]

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.
>
>Thanks,
>David
>
Hi David,

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

Cheers,

Erik