[gmx-users] Convergence

Justin Lemkul jalemkul at vt.edu
Thu Nov 10 03:44:47 CET 2016

On 11/9/16 2:54 PM, m g wrote:
> Dear Justin Lemkul,You said "The PMF itself (being the primary output of umbrella sampling) is a good start." for checking the convergence. what did you mean? I was obtained PMF, did you mean that we check the overlap of histogram of configurations?

Ask yourself: how would you check convergence of any quantity?  What does 
"convergence" mean?



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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