Hi all
I am doing umbrella sampling taking distance between COM as a reaction
coordinate. when I am trying to calculate PMF using the following command
gmx wham -it tpr-files.dat -if pullf-files.dat -o free.xvg -hist
hist.xvg
I got an error
Program: gmx wham, version 2016.3
Source file: src/gromacs/gmxana/gmx_wham.cpp (line 1821)
Fatal error:
Unknown file type of . Should be tpr, xvg, or pdo.
my tpr-files.dat is
umbrella0.tpr
umbrella1.tpr
umbrella2.tpr
umbrella3.tpr
umbrella4.tpr
umbrella5.tpr
umbrella6.tpr
umbrella7.tpr
umbrella8.tpr
umbrella9.tpr
umbrella10.tpr
umbrella11.tpr
umbrella12.tpr
and pullf-files.dat is
pullf0.xvg
pullf1.xvg
pullf2.xvg
pullf3.xvg
pullf4.xvg
pullf5.xvg
pullf6.xvg
pullf7.xvg
pullf8.xvg
pullf9.xvg
pullf10.xvg
pullf11.xvg
pullf12.xvg
And I am using gromacs-2016.3. Can anyone suggest me something?
Thanks
Sunipa
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