AMBER Archive (2007)

Subject: AMBER: a problem of surface area calulated by MM/PBSA

From: Chengwen Chen (chenchengwen_at_gmail.com)
Date: Mon Apr 30 2007 - 02:34:38 CDT

Dear all:

I got the no error when doing MM/PBSA calculation with this 2 compounds, the
difference between them is b has 3 more carbon than a.
a, C4H14Cl2N2PtSi Platinum, dichloro[dimethylsilylenebis (methanamine)]-,
(SP-4-2); b, C7H18Cl2N2PtSi [Bis
(aminomethyl)cyclopentamethylenesilane]dichloroplatinum (II);
===
The surface area got from output is a. 570.248 b. 382.819
===
 I checked the geometries and they are ok.

Strangelly, I got the revese result from QM calculation : surface area of a
is smaller than that of b.

I do not know if anyone have this problem before. Could anyone of you please
tell me why this happens and how to resolve it?
Thanks in advance!

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