On 5/21/14, 5:22 AM, Nicola Staffolani wrote:
Dear GROMACS user community, I have the following problem: I would like to let a simulation run on a computer where another simulation, prepared by another user, is already running; my simulation and the simulation of the other user need different topologies (I mean, for example, the files ffbonded.itp and ffnonbonded.itp files stored in /usr/share/gromacs/top/forcefield.ff are different; or, to make things more clear, let's suppose as a condition that user 1 needs to use charmm27.ff and user 2 gromos43a1.ff). Does anybody know of any solution where the number of computers is kept constant? What would happen, for example, if I would put my topology files inside my local working directory?
Once grompp is invoked, the force field files in $GMXLIB (or anywhere else, for that matter) are irrelevant; everything mdrun needs is in the .tpr file.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA 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 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.
