[gmx-users] g_wham error

Jochen Hub jochen at xray.bmc.uu.se
Mon Mar 22 16:09:08 CET 2010

> g_wham -ix PREPxvg.dat -it PREPtpr.dat

The -ix option expects the pull positions. If you want to provide the 
pull forces to g_wham, use the -if option.



> PREPxvg.dat and PREPtpr.dat are lists of the respective xvg and tpr 
> files.  They are both in the same order, although they are ordered 
> alphabetically instead of sequentially (i'm not sure if that matters 
> or not).  Here's PREPxvg.dat to illustrate the ordering:
> onePREP0.xvg   onePREP16.xvg  onePREP22.xvg  onePREP29.xvg  onePREP7.xvg
> onePREP10.xvg  onePREP17.xvg  onePREP23.xvg  onePREP2.xvg   onePREP8.xvg
> onePREP11.xvg  onePREP18.xvg  onePREP24.xvg  onePREP30.xvg  onePREP9.xvg
> onePREP12.xvg  onePREP19.xvg  onePREP25.xvg  onePREP3.xvg
> onePREP13.xvg  onePREP1.xvg   onePREP26.xvg  onePREP4.xvg
> onePREP14.xvg  onePREP20.xvg  onePREP27.xvg  onePREP5.xvg
> onePREP15.xvg  onePREP21.xvg  onePREP28.xvg  onePREP6.xvg
> Thanks for the help
> Gard

Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755

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