Dear Steven, Many thanks from your help. In the manual at the section g_energy has been written that the gromacs calculate the delta G as is follows: "Delta G = G(N,p,T) - G idgas(N,p,T) = kT ln < eˆ(Upot/kT) >" But I don't understand why Upot? to calculate of delta S, I know that "delta S = (internal energy + P*delta V- delta G)/T" but here has been written: Delta S(N,p,T) = S(N,p,T) - S idgas(N,p,T) = (<Upot> + pV - Delta G)/T.
May I ask you to answer me about this and the equation of delta G, Please? Best Regards Sara ----- Original Message ----- From: Steven Neumann <s.neuman...@gmail.com> To: mohammad agha <mra...@yahoo.com>; Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Sent: Tuesday, December 25, 2012 2:26 AM Subject: Re: [gmx-users] Gibbs free energy 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
