On 4/17/15 11:52 AM, James Starlight wrote:
Dear Gromacs users! I'm looking for most trivial option to extract structural data from the free energy diagrams of PCA projections obtained by g_sham. E.g on the plots I've found transitions towards the relevant conformations along chosen PCs passed through several intermediates. How it's possible to extract pdb of the protein corresponded to those short-lived intermediates just form the projection data avoiding of the GUI visualization of the trajectory?
If you know what point you want (the line in the data file), that should be the frame number in the trajectory. Then it's just a matter of trjconv -dump.
-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.
