Subject: Assign Atomic Types for Small Molecules.

From: Yongxing Liu <[email-masked]>
Date: Sat, 11 Oct 1997 16:05:07 -0400 (EDT)

Dear CCLers,

I am looking for rules based on SMILES to assign molecular mechanic atomic
types( e.g. for OPLS all atom model) to a variety kinds of small organic
molecules and molecular ions(total about 300 molecules).  By doing that I
can assign atomic charges and VDW radii for each molecule atom. Would any
one please give me any information about where can I find these rules and
programs(free source code) to do this ? Or are there any alternative ways
to assign MM atomic charges and VDW radii for small organic molecules
automatically? 

Thank you very much in advance. I will summarize answers.

Yongxing Liu
Department of Chemistry 
Wesleyan University
Middletown CT 06459

Telephone: 860-685-2777
E-Mail:    [email-masked]
URL   : http://linus.chem.wesleyan.edu/yliu