From yliu@mail.wesleyan.edu  Sat Oct 11 16:30:02 1997
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Date: Sat, 11 Oct 1997 16:05:07 -0400 (EDT)
From: Yongxing Liu <yliu@wesleyan.edu>
To: chemistry@www.ccl.net
Subject: Assign Atomic Types for Small Molecules.
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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:    yliu@wesleyan.edu
URL   : http://linus.chem.wesleyan.edu/yliu