Subject: Parameterization

From: Howard Alper <[email-masked]>
Date: Fri, 30 Oct 1998 17:03:18 -0600

Hi,

  Several weeks ago I asked some questions about parameterization.  I
received several replies, and have been happily (well, sort of) plugging
away at parameterizing Nitromethane.

  I have a further question.  I am interested in using Quantum
mechanical calculations to determine some of the intramolecular force 
constants, and to that end Craig Burkhart mentioned a paper by Hagler, 
Hwang, and Stockfish, which used QM calculations to parameterize (what I 
assume is) the DISCOVER 2nd generation force field.  Does anyone know
the exact reference?  Thanks.

  Howard

-- 

Howard E. Alper, Ph.D.
Dept. of Chemistry and The Advanced Materials Research Institute
University of New Orleans
New Orleans, LA 70148
504-280-7216

 - Helping molecules find happiness for almost a 5th of a century.