On 3/12/15 8:49 PM, Ming Tang wrote:
Dear Justin, I switched Chain_A and Chain_B in the .mdp file, but got the same result. In the tutorial: pull-ngroups: (1) The number of pull groups, not including the absolute reference group, when used. And we need to assign the Chain_B as the reference group.
So does this mean things are working if you set pull-ngroups = 1 (which it should have been)?
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
