[gmx-users] g_WHAM

Justin Lemkul jalemkul at vt.edu
Thu Aug 8 20:15:44 CEST 2013



On 8/8/13 2:13 PM, Shima Arasteh wrote:
> Hi,
>
> Would you please let me know if it is possible to get just the first 2 histograms of total 24 histograms by running g_WHAM?
> I mean the tpr-files.dat contains only 2 .tpr files of umbrella sampling simulations and not the all.
>
> I ran such dat file, but doesn't work and gives me an error of no input file.

The exact error, copied and pasted from the terminal, is more useful.

> g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
>

As long as pullf-files.dat and tpr-files.dat both specify the same number of 
input files and the .tpr and .xvg files therein match, there should be no problem.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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