Dear all,

I have performed steered molecular dynamics simulation for protein drug complexes using Gromacs simulation package. To get potential mean force profile, I have used "g_wham -it run-trp.dat -if pull.dat -o profile.xvg -hist histogram.xvg -bsprof bsProf.xvg -bsres bsResult.xvg -temp 300 -n Bootstrap 200" . For your information, I have used only one *.tpr file and one pullf.xvg file g_wham analysis. I am confused with the PFM obtained for the examined protein-drug complexes. However, reports on PMF calculations show that there is a minima in the PMF profile ( J. Phys. Chem. B 2010, 114, 1652–1660; Figure 6 and J. Phys. Chem. B 2016, 120, 11665−11673; Figure 5).

Could you please suggest me what is the problem with the attached PFM profile?

Looking forward to your suggestions and helps.

THanks in advance,

Kalyanashis Jana