[gmx-users] pdo making
parto.haghighi at gmail.com
Wed Feb 15 08:15:18 CET 2012
I am caculating delta G by umbrella sampling with position pull in
gromacs 4.5.after doing all of the steps when I want to use g_wham:
g_wham -it tpr_files.dat -if pullf_files.dat -o -hist
I have this error:
found pull geometry position and more than 1 pull dimension(3)
and it wants pdo files to do this analysis but I can not find any
option -pd in this version of gromacs in mdrun command.
What can I do to make pdo file in this version of gromacs?
Thank you in progress
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