Hello, I want to calculate the excess chemical potential of one dissolved molecule within an liquid system. The excess chemical potential should be delta G. The equation for delta G is given in manual:
With -fee an estimate is calculated for the free-energy difference with an ideal gas state: Delta G = G(N,p,T) - G idgas(N,p,T) = kT ln < e(Upot/kT) > What is the meaning of this Upot? Does it describe the interaction energy of the dissolved gas what I need for the calculations. Or do I need the two values for delta G with 1 molecule gas and without it to calculate the Henry constant with delta G? Regards, Thomas -- NEU: FreePhone - kostenlos mobil telefonieren und surfen! Jetzt informieren: http://www.gmx.net/de/go/freephone -- 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
