On 4/21/15 1:24 PM, James Starlight wrote:
and what the most trivial way to find correspondence of the line in the data file to what I actually see on the its graph (projection) ? Sorry I'm not an expert of xmgrace so it might seems for you trivial :)
It's nothing to do with XmGrace. The g_sham surface is a 2-D histogram. If you identify a spot on the surface that is of interest, you have some window of values into which the PCs fall. Parse your data file (the one you input into g_sham) with any script you like (trivial with Perl, Python, etc) for values in that range and print out the line number. That frame should correspond to a member of that histogram on the surface.
-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.
