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
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
