On Tue, May 24, 2016, Jingyi Yan wrote:
>
> I am running 1D-rism for water and octanol. In the rism1d thermo output,
> there is a "Solvation_energy". As the 1D rism is only for solvents, I am
> wondering how this solvation_energy is calculated, and the physical meaning
> of this term.
This is an estimate of the transfer free energy of water(ideal gas) ->
water(liquid) or octanol(ideal gas) -> octanol(liquid). The method of
calculation is essentially that of Eqs. 7.14 to 7.16 in the 2016 Reference
Manual, where the "solute" and "solvent" have the same chemical identity.
....dac
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Received on Wed May 25 2016 - 05:00:04 PDT
