Dear All: I am doing umbrella sampling for a dimer (Consist of two molecules stacking together, no physical bond). I tried different force constants, I got different PMF for each of them. Could you suggest me, How reliably can I choose force constant. Followings are the settings:
; Pull code pull = yes pull_ncoords = 1 pull_ngroups = 2 pull_group1_name = FXD pull_group2_name = PUL pull_coord1_type = umbrella pull_coord1_geometry = distance pull_coord1_dim = N N Y pull_coord1_groups = 1 2 pull_coord1_start = yes pull_coord1_rate = 0.0 pull_coord1_k = 1000/500/200 Profile: https://drive.google.com/file/d/1QWNgV5QwJrhrDRKg2aSgCbwkxfe5iiJM/view?usp=sharing Profile is shared in link. Thanks in advance for your valuable suggestions. Sincerely yours, Masrul -- 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.
