But if you could simulate the environment just around the ligand, then you could calculate H-bond and angles energies in a quantum perspective. The limitation is the lack of integration time, but that can be avoided using a frame that corresponds to the average system pose.
Or am I too wrong? -- 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
