Dear all, I am trying to use gmx wham to compute a potential of mean force. I set the umbrella sampling options in the .mdp file as:
pull = yes pull_ngroups = 1 pull_ncoords = 1 pull-print-components = yes pull-print-com = yes pull-print-ref-value = yes pull_group1_name = chain_P pull-coord1-origin = 0.0 0.0 5.266 pull_coord1_dim = N N Y pull_coord1_type = umbrella pull_coord1_geometry = distance pull_coord1_groups = 0 1 pull_coord1_rate = 0.0 pull_coord1_k = 2092 pull_coord1_start = yes I have used the command line: gmx wham -it tpr-files.dat -ix pullx-files.dat -o -hist -unit kCal *Fatal error:* *gmx wham cannot read pullx files if the components of the coordinate was written.*I really cannot think of why is it giving me that? Any kind of advice/suggestions will be deeply appreciated. Thanks in advance, San -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
