[gmx-users] tabulated potential - problem
jalemkul at vt.edu
Mon Sep 7 18:38:09 CEST 2015
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
> 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 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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users