[gmx-users] convergence

Justin Lemkul jalemkul at vt.edu
Tue Nov 8 02:37:33 CET 2016

On 11/7/16 1:06 PM, m g wrote:
> Dear Justin Lemkul,what must be done for checking of convergence of the umbrella sampling simulations? which kind of parameter must be calculated?

The PMF itself (being the primary output of umbrella sampling) is a good start.



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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