On 12/12/16 9:30 AM, Romero, Raquel wrote:
Hi everyone, I have a number of trajectories over which I have conducted PCA using Gromacs. I have also generated a Free Energy Landscape using g_sham when the trajectory is projected along the PCs. I would like to know how I can extract the coordinates of those states of minimum energy shown in the FEL.
You'll need to find the corresponding frames by matching the eigenvalues from the time series. Then you can dump out those frames using trjconv -dump.
-Justin
Thanks in advance, Regards Raquel Romero Department of Pharmaceutical and Biological Chemistry UCL School of Pharmacy, University College London 29/39 Brunswick Square London WC1N 1AX T: 0207 753 5972 E: raquel.romero...@ucl.ac.uk
-- ================================================== 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.
