[gmx-users] proteins break up in simulation

Justin Lemkul jalemkul at vt.edu
Wed Jun 25 11:56:01 CEST 2014

On 6/24/14, 11:07 PM, sunyeping wrote:
> Dear all,In my NPT explicit solvent simulation on the proteins with multiple chains, sometimes the protein can break up and its chains leave far from each other. We wonder if this is caused by the instability of the protein or improper simulation conditions. Could anyone give me some suggestions?Yeping

Normal consequence of 



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


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