I dont think it is a right place to ask this questions. It is not a tutor mailing list with basis of thermodynamics and statistical mechanics. Read before you use gmx.
Steven On Tue, Dec 25, 2012 at 4:52 AM, mohammad agha <[email protected]> wrote: > 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 > -- > 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 -- 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
