[gmx-users] umbrella sampling

Justin Lemkul jalemkul at vt.edu
Thu Jul 13 14:56:27 CEST 2017

On 7/11/17 5:29 PM, Ben Tam wrote:
> Hi Justin,
> Thanks for answering. I have tried sending the histogram however it is too big 
> of a file. But the histogram shows a lot of overlapping and multiple peaks. All 
> of the value in profile.xvg <http://profile.xvg> showing nan. What can that mean?

Most likely a sampling problem.  But as I cannot see your histograms, I can't 
guess any further at specifically what's going on.



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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