[gmx-users] Ligand breaks during energy minimization

Justin Lemkul jalemkul at vt.edu
Fri Mar 25 14:35:07 CET 2016

On 3/25/16 9:33 AM, Nikhil Maroli wrote:
> Dear justin,
> if the topology is bad how bonds will break in MD? am i missing anything

The bonds don't break.  The OP was presumably using some imprecise language to 
describe a badly distorted structure.



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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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