Thank you Jianguo. So can I use g_wham 4.5.2 even though I ran the simulations on 4.5.1?
Best regards, Susana On Wed, Mar 9, 2011 at 2:31 PM, Jianguo Li <[email protected]> wrote: > I met the same problem when using 4.5.1 for some systems, the PMF shows > zero curve, while the hist file looks fine. The problem disappears when > using 4.5.2. > Jianguo > > ------------------------------ > *From:* Susana Tomasio <[email protected]> > *To:* [email protected] > *Sent:* Wednesday, 9 March 2011 20:07:25 > *Subject:* [gmx-users] Zero Potential of Mean Force with g_wham > > 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 > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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