Hello, I'm beginner in GROMACS. I'm trying to do umbrella sampling, but profile.xvg file has nan value! i don't really know why this happens? This is md_umbrella.mdp.
; Pull code pull = umbrella pull_ngroups = 1 pull_group0 = MX pull_group1 = Protein pull_geometry = direction pull_vec1 = 0 0 1 pull_dim = N N Y pull_rate1 = 0.0 pull_k1 = 5000 pull_start = yes pull_nstxout = 50 Best regards Rose -- 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.
