[gmx-users] g_WHAM

Justin Lemkul jalemkul at vt.edu
Tue Aug 20 16:00:41 CEST 2013

On 8/20/13 9:59 AM, Shima Arasteh wrote:
> Hi,
> I have a tpr-files.dat containing 5 tpr files as it:
> 4.tpr
> 5.tpr
> 6.tpr
> 7.tpr
> 8.tpr
> Also the pullf-files.dat is in accordance with tpr-files.dat.
> But when I run g_wham and visualize the histo output, I see only one curve and not 4 curves which are expected to have appropriate overlaps! Would you please let me know how come? Is it usual to get one curve from each histo.xvg?

You're probably plotting histo.xvg wrong.

xmgrace -nxy histo.xvg

When in doubt, just open it in a text editor to confirm its contents.



Justin A. Lemkul, Ph.D.
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


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