Subject: Parameterization Tools

From: "Leslie Glasser" <[email-masked]>
Date: Mon, 25 Aug 1997 09:10:36 GMT + 2:00

Dear All:

Further to David Reichert's summary mailing on Parameterization Tools
for Force Fields, I would like to add WMIN, by W. Busing (Oak Ridge),
which can handle both isolated molecules and crystal systems.  It is
a little 'ancient' (1984) and a somewhat awkward to set up, but is
still in use because of its great versatility and completeness. 

We have recently placed a version, WMM2, in QCPE (see A Lopis, L 
Glasser & F Marsicano in QCPE Bulletin, 17(2) 1997 - QCPE 673) which 
fully implements the MM2 force field (with extensions for organo-
metallics).

Leslie ==============================================================
(Prof.) Leslie Glasser                     Dept. of Chemistry    
E-mail: [email-masked]      Univ. of Witwatersrand     
Tel: Intl + 27 11 716-2070                 P. O. WITS 2050            
Fax: Intl + 27 11 339-7967                 South Africa               
Home Pages:  University      http://sunsite.wits.ac.za
             Chemistry       http://www.chem.wits.ac.za
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