Thanks Justin Regards, Lakshman
On Thu, Jul 13, 2017 at 8:27 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 7/13/17 10:37 AM, Lakshman Ji Verma wrote: > >> Dear all, >> >> I want to ramp down the restraint on the two molecules from 1000k to 0 on >> some time interval so that restraint is removed gradually. My colleagues >> said that it can be done with single md parameter file in LAMMPS and NAMD. >> Can this be done using a single .mdp file in Gromacs too? Or I will have >> > > No. > > to prepare different .mdp and restraint file for each step. >> > > Yes. > > -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. > -- 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.