Subject: cavity choice in SCRF for a reaction...

From: Qiang Cui <[email-masked]>
Date: Tue, 11 Nov 1997 17:30:35 -0500 (EST)

Hi, folks. A simple question here concernining the choice of cavity in
SCRF calculations for a chemical reaction in solution.

Put it in concise words, should one choose different cavity radius for the
intermediates and transition states involved in a reaction? One might
argue that choosing a common radius is more consistent, especially if the
solute is charged, 'cause otherwise the Born term is not even the same for
structures with the same charge. On the other hand, since the molecule
does change its conformation as the reaction proceeds, it might be
reasonable to use different radius for structures of different size and
all.... So what choice should I make? Any systematic studies? Suggestions?

Thanks for ur time.

______________________________________________________________
Qiang Cui
Dept. of Chem. Harvard Univ.       65 Dane Street 
12 Oxford St. 
Cambridge, MA 02138                Somerville, MA 02143
(617)-495-1775			   (617)-623-5123
(617)-495-8997
http://tswww.cc.emory.edu/~qcui
______________________________________________________________