AMBER Archive (2006)

Subject: AMBER: Where is the repulsion energy ( part of nonpolar solvation energy) in MM_PBSA ?

From: Changge Ji (jcg_at_itcc.nju.edu.cn)
Date: Wed Jul 12 2006 - 01:03:30 CDT

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_at_itcc.nju.edu.cn
　　　　　　　　　　2006-07-12
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