If I just make a sub directory and move every fill (.tpr, pullf.xvg, etc... it works, so must not be gromacs realted I appologise)
Stephan Watkins -------- Original-Nachricht -------- > Datum: Mon, 16 Apr 2012 15:35:17 +0200 > Von: "lloyd riggs" <lloyd.ri...@gmx.ch> > An: Discussion list for GROMACS users <gmx-users@gromacs.org> > Betreff: [gmx-users] Re: pre-wham > > Dear all, > > Im using wham on series of runs and have run into the following proble. > > The command line > > >g_wham_d -if pullf.dat -it tpr.dat -temp 300 -o whamf.xvg -hist outf.hist > -unit kCal > > will work in one run, but not the next one as I go through I found a > couple that give the error > > Fatal error: > Found 1 pull groups in traj_4.tpr, > but 2 data columns in pullf.xvg (expected 1) > > if I remove the time column, then it asks for two columns. I get the same > thing from the pullx. > > now, I have looked and looked and can not find a problem in anything. All > the .tpr files were generated from a template file the same, all the > outputs look the same and have the same format and positions down to tab > spacing, and the input files (Dat files) are simple one lines pullf.xvg, > pullx.xvg > or #.tpr. This one is driving me batty as I cant find an inconsistency > but have an inconsitent error message. > > This is around only a couple runs, and I was going over each one > individually with wham, before the generalized mass submission to wham for > error > bars and gaussien. The ones that work give nice curves and are relativly > close in output, the pullf and pullx of the ones that work and dont are > realitve as well? Any suggestions before I go batty are appriciated. > > Sincerely, > > Stephan Watkins > > An example pullf or pull x file > > ________________ > @ title "Pull COM" > @ xaxis label "Time (ps)" > @ yaxis label "Position (nm)" > @TYPE xy > @ view 0.15, 0.15, 0.75, 0.85 > @ legend on > @ legend box on > @ legend loctype view > @ legend 0.78, 0.8 > @ legend length 2 > @ s0 legend "0 Y" > @ s1 legend "1 dY" > 0.0000 5.46393 5.31908 > 2.0000 5.47052 5.34938 > 4.0000 5.46465 5.3283 > 6.0000 5.46107 5.3163 > 8.0000 5.46298 5.31637 > ... > > or > > # > # mdrun_mpi_d is part of G R O M A C S: > # > # GROningen MAchine for Chemical Simulation > # > @ title "Pull force" > @ xaxis label "Time (ps)" > @ yaxis label "Force (kJ/mol/nm)" > @TYPE xy > 0.0000 -7.99361e-11 > 2.0000 58.602 > 4.0000 14.4378 > 6.0000 11.5715 > 8.0000 13.4292 > 10.0000 31.9026 > 12.0000 28.7603 > 14.0000 25.9416 > .... > > > -- > NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! > > Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a > -- > 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 -- NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a -- 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
