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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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