On 9/7/15 12:14 PM, Liz Bell wrote:
Dear all, Is there a possibility to plot the intramolecular energy terms? 3. of "Diagnosing an Unstable System" of the page http://www.gromacs.org/Documentation/Terminology/Blowing_Up sounds as if this is possible. Gmx energy only shows the interaction energys of the energy groups but not of the energy terms like angle or dihedrals.... Any idea?
Internal terms are always printed to the .edr file, irrespective of energygrps, because internal terms are not decomposed. If they aren't showing up in the list of options, that means there are no internals in the topology.
-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.
