On 7/9/14, 8:46 AM, Marco Rougeth wrote:
Hello people, is there any way of pass what group of solvent I want to use in *genion*? I'm creating a non-interactive script that calls genion, any thoughts about how I would solve it?
genion works like any other command in that regard. http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts Using group names here is the easiest way to go, e.g. echo "SOL" | genion ... -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.
