On 12/5/13 9:48 AM, Steven Neumann wrote:
Dear Gmx Users, How can I apply exclusions of non-bonded parameters within my [moleculetype] - I the positions of this molecule is restrained so all non-bonded should be excluded. Would that need [ exclusions ] or energy-monitor group can be applied?
Either set nrexcl to a sufficiently large number that encompasses the longest possible bonded geometry or write an [exclusions] directive yourself.
what shall i specify energy-monitor group = TUB TUB
Assuming you mean energygrp-excl = TUB TUB, that would also work. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 ================================================== -- 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.