On 3/29/15 6:27 AM, vidhya sankar wrote:
Dear Justin Thank you for your previous reply I want to calculate interaction energies (such as Coulombic and Vandeewaal's interaction , LJ interaction ) between groups CNT and Cyclic peptide for that I set energygrps = CNT peptide1 petide2 in mdp file When i extract energies using g_enemat (using groups.dat file) can i get energy of interaction between groups ?
You don't even need g_enemat, just g_energy. -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 [email protected] | (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 [email protected].
