[gmx-users] Regarding umbrella samplling
jalemkul at vt.edu
Mon Oct 13 19:11:31 CEST 2014
On 10/13/14 1:08 PM, Sathish Kumar wrote:
> I am not able to find wheather the windows are overlaped or not. Please
> help me in this.
You've got a gap in the sampling exactly where g_wham tells you. The histograms
show this. You either need more windows or a different force constant, or both.
The simplest solution is to add some more windows where you're lacking sampling.
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
More information about the gromacs.org_gmx-users