[gmx-users] Strange in PMF calculation

Justin Lemkul jalemkul at vt.edu
Tue Nov 22 21:25:26 CET 2016

On 11/22/16 3:14 PM, Li, Shi wrote:
> Dear Gromacs users,
> I am doing some PMF simulations of 2 molecules in vacuum and my resulting
> profile has a strange look. I attached an eps files here, anyone can give
> me some suggestion on why there is fluctuation at longer distance?

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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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