On 6/18/15 8:13 AM, Brett wrote:
Dear Justin, For the on-line command " g_dist -s run.tpr -f run.xtc -n index.ndx -o dist.xvg", then for the ndx file, it should contain 2 group of atoms, for example, 1 group is r 22 & a OE2, the other group is r 137 & a NH1. In the single ndx file, should I name these 2 groups separately? Otherwise how does g_dist determine the 2 groups for distance calculation? But if in the same ndx file it include 3 groups, what g_dist will do?
The number of groups in the index file is irrelevant. You will be prompted for two selections. Choose whatever is relevant. Hopefully you tried the command and got your answer in a few seconds rather than waiting all this time for my reply :)
-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.
