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

From: Chengwen Chen <>
Date: Mon, 30 Apr 2007 15:34:38 +0800

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!

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed May 02 2007 - 06:07:13 PDT
Custom Search