hi,folks
In amber 8, Gnp = SURFTEN * SASA + SURFOFF.
In amber9 , a new nonpolar solvation model with an explicit treatment of dispersion interaction was included .
Gnp = G(disp) + G(cavity) .
In Gaussian03, Gnp = G(Cavitation) + G (Dispersion) + G (Repulsion)
In amber9, the dispersion interaction and cavatitation energy were treated explicitly .
But where is the repulsion energy, was it compressed into the cavatitation energy against experiment ?
Many thanks !
Yours Sincerely,
Changge Ji
jcg.itcc.nju.edu.cn
2006-07-12
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Received on Thu Jul 13 2006 - 16:34:48 PDT
