Obviosuly not. Total energy in MD = total potential energy + total kinetic energy. Read basis of MD. There are specific methods to get free energy which you should aslo read about.
Steven On Mon, Dec 24, 2012 at 6:21 PM, mohammad agha <mra...@yahoo.com> wrote: > Dear GROMACS Users, > > I work with NPT ensemble. Is the total energy equal to Gibbs free energy? > > Thanks in advance. > > Sara > > -- > 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 -- 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
