[gmx-users] g_wham error

QU Yuanyuan quyuanyuan at sdu.edu.cn
Sat Feb 18 10:29:56 CET 2017


I am doing umbrella sampling for my system and want to use g_wham to calculate pmf. After I finished the umbrella sampling, I obtained 9 tpr and 9 pullf files. As instructed, I constructed tpr-files.dat and pullf-files.dat containing these 9 tpr filenames and 9 pullf filenames. 

However, when I run "g_wham -if -it -o -hist -unit kT ",it does not run correctly, it terminates with error:

"Source code file: /opt/software/gromacs-5.0.5/src/gromacs/gmxana/gmx_wham.cpp, line: 1767         
Fatal error: .Should be tpr, xvg, or gdo."

Then I checked the source code file of gmx_wham.cpp line:1767, which is the function to check the file type. 

I am confused as the filenames in the tpr-files.dat and pullf-files.dat I put are correct.

Does anybody know what happened? Thanks very much!


Research Associate
School of Physics, Shandong University

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