[gmx-users] different pull force constants

Srinivasa Ramisetti S.B.Ramisetti at leeds.ac.uk
Wed Dec 6 14:58:39 CET 2017

Dear all,

I am using two different pulling constants (pull_coord1_k) to generate the 20 configurations to extract the potential of mean force (PMF) using gmx wham. For instance I used pull_coord1_k =10000 and 5000 for the reaction coordinates 0.4<z<0.8nm and 0.8<z<1.2. So my question is if I can still use the below gmx wham command to extract the PMF curve?

gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal

Thank you,


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