Hello Justin, I had made mistake in creating the .dat files.
I created just 5 windows between 0.2 to 5nm as i wanted to feel how things would work before setting up my system for umbrella sampling. And also to save up my computational time. So, After running the command: g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal I get the below message. In the second line of the message it says "Reading 2 tpr and pullf files"...........and as it can seen below it reads all the .tpr files. But it doesn't say anything about reading the .xvg files. Please can I know what exactly its doing here. Found 5 tpr and 5 pull force files in tpr-files.dat and pullf-files.dat, respectively Reading 2 tpr and pullf files Automatic determination of boundaries... Reading file 144.tpr, VERSION 4.0.7 (single precision) File 144.tpr, 1 groups, geometry "distance", dimensions [N N Y], (1 dimensions) grp 0) k = 1000.000 inittial distance = 0.601453 Reading file 169.tpr, VERSION 4.0.7 (single precision) Reading file 300.tpr, VERSION 4.0.7 (single precision) Reading file 400.tpr, VERSION 4.0.7 (single precision) Reading file 500.tpr, VERSION 4.0.7 (single precision) Determined boundaries to 0.462181 and 5.585278 Reading file 144.tpr, VERSION 4.0.7 (single precision) Reading file 169.tpr, VERSION 4.0.7 (single precision) Reading file 300.tpr, VERSION 4.0.7 (single precision) Reading file 400.tpr, VERSION 4.0.7 (single precision) Reading file 500.tpr, VERSION 4.0.7 (single precision) Initialized rapid wham stuff. 1) Maximum change 5.326426e+00 Switched to exact iteration in iteration 44 Converged in 45 iterations. Final maximum change 6.37158e-07 Kind regards, chetan. ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of Justin A. Lemkul [jalem...@vt.edu] Sent: 16 December 2010 20:49 To: Discussion list for GROMACS users Subject: Re: [gmx-users] tpr-files.dat and pullf-files.dat Poojari, Chetan wrote: > Hi, > > I am doing data analysis of umbrella sampling tutorial. I have created 2 > files : > > a) tpr-files.dat (under this folder i got ) > 144.tpr > 169.tpr > 300.tpr > 400.tpr > 500.tpr > > > b) pullf-files.dat > > pullf144.xvg > pullf169.xvg > pullf300.xvg > pullf400.xvg > pullf500.xvg > > > When i run this command: > > g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal > > > I get the following error: > > Found 0 tpr and 0 pull force files in tpr-files.dat and pullf-files.dat, > respectively Reading 0 tpr and pullf files. > > But both tpr-files.dat and pullf-files.dat contain all the .tpr and .xvg > filesĀ· > > > > Please can someone suggest me how to go about this error message. > The only thing I can think of is incompatible line endings (i.e., Windows). Otherwise, plain text input is rather straightforward. -Justin > > > Kind regards, > chetan. > > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ > Forschungszentrum Juelich GmbH > 52425 Juelich > Sitz der Gesellschaft: Juelich > Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 > Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher > Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), > Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, > Prof. Dr. Sebastian M. Schmidt > ------------------------------------------------------------------------------------------------ > ------------------------------------------------------------------------------------------------ -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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 -- 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