Dear all, I am running umbrella sampling of a molecule through a lipid bilayer with gromacs 4.5.1. When I extracted the potential of mean force with g_wham I got zero for all the windows. Any ideas of why this is happening?
This is the command I used: g_wham_4.5.1 -it tpr.dat -if pullf.dat -o -hist And this is the pull code of my .mdp file: ; Pull code pull = umbrella pull_geometry = position pull_dim = N N Y pull_start = yes pull_ngroups = 1 pull_group0 = Bilayer pull_group1 = Protein pull_vec1 = 0 0 0 pull_init1 = 0 0 0 pull_rate1 = 0 pull_pbcatom0 = 1453 pull_pbcatom1 = 13187 pull_k1 = 3000 ; kJ mol^-1 nm^-2 pull_nstxout = 1000 ; every 2 ps pull_nstfout = 1000 ; every 2 ps Thank you. Best regards, Susana
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