[gmx-users] Problem using gmx wham

Jefferies D.F. dfj1g14 at soton.ac.uk
Wed Nov 1 21:26:28 CET 2017


I am attempting to use gmx wham to compute a potential of mean force. I have used the command line:

gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kJ

where tpr-files.dat and pullf-files.dat contain a list of the .tpr and pullf.xvg files from each umbrella sampling window, respectively.

It seems that gmx wham is having trouble reading the .tpr and .xvg files, as I get this error message:


Program gmx wham, VERSION 5.1.4

Source code file: /local/software/gromacs/5.1.4/source/gromacs-5.1.4/src/gromacs/gmxana/gmx_wham.cpp, line: 1800

Fatal error:

Unknown file type of umbrella52.tpr . Should be tpr, xvg, or pdo.

For more information and tips for troubleshooting, please check the GROMACS

website at http://www.gromacs.org/Documentation/Errors


I have computed potential of mean force profiles before (using this Mac), but I haven't encountered this problem. Could someone help me with this problem?

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