On 6/8/14, 3:38 AM, Albert wrote:
Hello: I am using g_lie to evaluate my ligand binding affinity with command: g_lie_mpi -f ener.edr -e 10000 -ligand POC but I get following results: Opened ener.edr as single precision energy file Using the following energy terms: LJ: Coul: Back Off! I just backed up lie.xvg to ./#lie.xvg.2# Last energy frame read 8114 time 10253.000 DGbind = 0.000 (0.000) gcq#165: "Welcome to the Power Age" (2 Unlimited) I am just wondering what's happennig?
Probably a combination of things, including not saving the right energy groups and missing several important command-line options.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 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].
