hii I ran a protein ligand simulation and only ligand simualtion in water using GROMACS 4.5.4 I want to find the binding energy of the ligand and used g_lie.
I tried to run g_lie on ligand simulation in water and got the following result Opened md_1.edr as single precision energy file Using the following energy terms: LJ: Coul: Back Off! I just backed up lie.xvg to ./#lie.xvg.3# Last energy frame read 2500 time 5000.000 DGbind = -0.681 (-nan) Can anyone tell me what is the problem and how to go about with this -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
