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? thx a lot Albert -- 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].
