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 amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 02 2007 - 06:07:13 PDT
