[gmx-users] Gibbs free energy

Steven Neumann s.neumann08 at gmail.com
Mon Dec 24 23:56:50 CET 2012

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.


On Mon, Dec 24, 2012 at 6:21 PM, mohammad agha <mra_bu at 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 at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list