Hi everyone. I ran an umbrella sampling simulation of a protein in a membrane. I used pull_geometry=cylinder. I tried to analyze the results with g_wham. I got this error:
Fatal error: With pull geometry 'cylinder', expected pulling in Z direction only. However, found dimensions [Y Y Y] The manual says that with this geometry the pulling is in the direction of pull_vec. I set pull_vec to 0 0 1. Do I have to redo these simulations with a line that says pull_dim = N N Y? Or does the data still mean what it is supposed to, but g_wham is just giving trouble and I can use a different wham program? Here is the pull part of my mdp file: pull = umbrella pull_geometry = cylinder pull_r0 = 2.0 pull_r1 = 1.5 pull_vec1 = 0 0 1 pull_start = yes pull_group0 = DPPGB pull_group1 = PROT pull_k1 = 500 pull_nstxout = 1000 pull_nstfout = 1000 -- View this message in context: http://gromacs-users-forum.5086.n6.nabble.com/g-wham-with-cylinder-geometry-tp4385053p4385053.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
