It's just the xvv file. g_wham uses the letter 'z' to denote the reaction coordinate.
Erik On 2 Jul 2013, at 11:32, battis...@libero.it wrote: > > > > > > > Dear users and experts > > I'm doing an umbrella-samplig calculation to obtain the PMF when two > structure (A and B) are at various X distances. > I setted my md-umbrella.mdp file as in follows: > > > ; COM PULLING > ; Pull type: no, umbrella, constraint or constant_force > pull = umbrella > pull_geometry = distance > pull_dim = Y N N > pull_start = yes > pull_nstxout = 1000 > pull_nstfout = 1000 > ; Number of pull groups > pull_ngroups = 1 > pull_group0 = A > pull_group1 = B > pull_init1 = 0 > pull_rate1 = 0.0 > pull_k1 = 1000 > pull_kB1 = 1000 > > > but when I run the program g_wham: > > g_wham -it tpr-files.dat -if pullf-files.dat -o profile.xvg -hist histo.xvg > > > the profile I obtain is respect to the z coordinate (PMF as a function of z). > > My question is: is this only a problem of xvg text, or the PMF is > effectively calculated with respect to the z variable, although I selected > > pull_dim = Y N N? > > > Thank you very much > > > Anna > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
