Hi Justin Thanks. If I use the pull_geometry = direction I would go for the following jus t to pull the molecules together in the z direction.
pull = umbrella pull_geometry = direction pull_start = yes pull_ngroups = 1 pull_group0 = cage_1 pull_group1 = cage_2 pull_vec1 = 0.0 0.0 -1.0 pull_rate1 = 0.01 pull_k1 = 1000 Does this seem reasonable? Also in the pull_rate what is meant by the 'rate of change of the reference position'? (Is it the position of the reference group, if so what if I don't want it to change?) Cheers Gavin -- 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/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/mailing_lists/users.php
