On 12/3/13 11:43 AM, kiana moghaddam wrote:
Dear Users I have a problem about production step in MD simulation. Can this step be run with constraints or unconstraints?
Whether or not you use constraints depends on whether you need them. It is quite common to constrain at least the bonds involving H atoms to increase dt. The theory of constraints is discussed quite well in the manual and cited references therein.
-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.