Dear gromacs user
I have been doing umbrella sampling with gromacs 5.1.2 and I want to pull a small molecule through a cyclic peptide nanotube. When it ran, the molecule didn't go through the tube instead it began to fluctuate around the wall of tube.My pull code looks like this:; Pull codepull = yespull_ngroups = 2pull_ncoords = 1pull_group1_name = PNTpull_group2_name = LIGpull_coord1_type = umbrella pull_coord1_geometry = distance pull_coord1_vec = 0 0 1pull_coord1_groups = 1 2pull_coord1_dim = N N Ypull_coord1_rate = 0.01 pull_coord1_k = 1000 pull_coord1_start = no Can I solve this problem?Thank you for your attention. Hope for your replyMansouri -- 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.
