What components will that potential energy have? Mark
On Mon, Dec 3, 2012 at 6:54 PM, James Starlight <[email protected]>wrote: > Dear Gromacs Users! > > I'm simulating different complexes of the receptors with different ligands. > > For each complex I want to determine potential energy (not the binding > energy) of the ligand molecule. In other words I want to check in what > exactly complex ligand was in more or less strained conformation due > to the binding pocket influence. How I could do such estimations ? > > Thanks for help > > > James > -- > gmx-users mailing list [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
