[gmx-users] interaction energy

Justin Lemkul jalemkul at vt.edu
Mon Mar 31 19:08:20 CEST 2014

On 3/31/14, 12:53 PM, pratibha wrote:
> Thank you Justin for your reply.
> Can you please elaborate how can I identify instances like these and create
> suitable groups?

It's a bit weird that a charge group would span across mainchain and sidechain 
groups.  You'll have to look into the topology to see what's going on.

> Also, can you explain what is meant by "energy groups being continous wrt
> charged groups"?

If two atoms are in the same charge group, they cannot be split across energygrps.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list