[gmx-users] g_wham and hist question
jalemkul at vt.edu
Fri Jul 11 23:20:06 CEST 2014
On 7/11/14, 1:17 PM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
> Hi Dear Gromacs User,
> I use g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
> for a PMF calculation of a molecule permeating an ion channel, i use the
> 5-rc1 and a flat bottom potential , with 63 windows, in the terminal said
> that i should look the poor sampling between z=3.38 and z=3.42 , and i use
> i have a problem with the histogram.xvg. because just appear 1 histogram ,
> should be 63 ? what could be the problem?
You're plotting it wrong.
xmgrace -nxy histo.xvg
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