[gmx-users] Gibbs free energy
mohammad agha
mra_bu at yahoo.com
Tue Dec 25 05:52:54 CET 2012
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
More information about the gromacs.org_gmx-users
mailing list