I am not from the area but I believe that a quantum approach is needed for proper validation of protein-ligand complex. Use Gromacs in order to lead you to the best frame (or pose), but calculate the energies in a quantum perspective.
It probably wasn't a useful comment but i did anyway =) Good luck! -- Marcelo Depólo -- 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
