[gmx-users] Verlet and Energy Groups

Mark Abraham mark.j.abraham at gmail.com
Thu May 7 17:10:23 CEST 2015


You already can, but not when running on a GPU (because that would be slow
to run). Such workflows make sense to do with mdrun -rerun outputtrajectory
-nb cpu, so that you only accept the overhead of energy groups on frames
for which you actually need that overhead.


On Thu, May 7, 2015 at 3:11 PM Jarrett Lee Wise <jwise6 at uwyo.edu> wrote:

> Does anyone know when the cutoff scheme verlet will support energy groups
> so one could monitor L-J and columbic interactions between groups.  I am
> using the developer version of Gromacs 5.
> Thanks
> Jarrett
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