Thanks heaps mastermind Justin. James On Thursday, April 9, 2015, Justin Lemkul <jalem...@vt.edu> wrote:
> > > On 4/9/15 2:45 AM, James Lord wrote: > >> Dear Users, >> I am wondering if anyone can help me out with forced adsorption/ >> desorption >> of a protein on surface. I am aware of pulling code in Justin's tutorial >> but that is not what I am looking for. I want a simple constant force >> (perpendicular to the surface) method to push and/or pull the protein >> (center of mass) onto /or from a surface at specific time intervals during >> the simulation . Appreciate any comments. >> > > There's no way to tell mdrun to apply the pull code only during given time > intervals, so you'd have to run for some time, create a new .tpr that > contains pulling instructions to continue while applying the biasing > potential, turn off the pull code or change it, repeat as needed. > > -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.