[gmx-users] Problem with G_WHAM and -bsprof command

ABEL Stephane Stephane.ABEL at cea.fr
Mon Nov 20 16:19:07 CET 2017

hello everybody

I am trying to obtain the average and SD of PMF profile with gmx wham (gmx 5.1.2 and 2016.1) with the following command in a bash script

mpirun -np 1 gmx_mpi wham -it Wham_TPR_step5.dat -if Wham_Pullf_step5.dat -unit kCal -temp 298 -b $begin -e $end -hist "$NameFile"_"$Name"_hist.xvg -o "$NameFile"_"$Name"_profile.xvg -bs-method hist -min 0.0 -max 5.6 -bsprof "$NameFile"_"$Name"_profile_bsResult.xvg

According to the manual, the -bsres  should ouput the "Average profile and standard deviations". The calculations runs with no errors  but I do not obtain "$NameFile"_"$Name"_profile_bsResult.xvg file. Am I missing something.

Thank you 


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