[gmx-users] g_WHAM

Shima Arasteh shima_arasteh2001 at yahoo.com
Thu Aug 8 20:37:29 CEST 2013

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

It's the error what get;
File input/output error:


----- Original Message -----
From: Justin Lemkul <jalemkul at vt.edu>
To: Shima Arasteh <shima_arasteh2001 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, August 8, 2013 10:45 PM
Subject: Re: [gmx-users] g_WHAM

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 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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