On 8/8/13 2:37 PM, Shima Arasteh wrote:
g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCalvv
It's the error what get;
File input/output error:
tpr-files.dat
Then a file named "tpr-files.dat" does not exist in the working directory.
Check for typos and the existence of the file.
-Justin
Sincerely,
Shima
----- Original Message -----
From: Justin Lemkul <jalem...@vt.edu>
To: Shima Arasteh <shima_arasteh2...@yahoo.com>; Discussion list for GROMACS users
<gmx-users@gromacs.org>
Cc:
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
--
==================================================
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
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
