[gmx-users] Gibbs free energy

Steven Neumann s.neumann08 at gmail.com
Tue Dec 25 09:30:55 CET 2012

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
Read before you use gmx.


On Tue, Dec 25, 2012 at 4:52 AM, mohammad agha <mra_bu at yahoo.com> 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
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