[gmx-users] g_wham error

[QU Yuanyuan]

Hi,


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!


Bests,
Yuanyuan

--
Research Associate
School of Physics, Shandong University