On 3/10/17 12:08 PM, Dayhoff, Guy wrote:
Is there a simple way to script the gmx density tool as to circumvent the need to manually select the groups from within the program? i.e. is there a way to specify the groups during the command call such as: gmx density -f traj.xtc -s input.tpr -ng 2 -grps 5,8 where -grps lets me tell it what groups to select for. Or would I need to modify the code myself to achieve this?
http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts -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.
