Subject: Parameterization

From: Howard Alper <[email-masked]>
Date: Mon, 02 Nov 1998 12:08:43 -0600

Hi all,

  Well, my question regarding references for the use of Quantum methods 
to determine valence force field constants was quickly answered.
Many thanks to Joerg Hill, Don Gregory, Matthew F Schlecht, 
David Reichert, and Craig Burkhart.

  Howard

The longest set of references I received was:

_______________________________________________________________________

"Derivation of Force Fields for Molecular Mechanics and Dynamics from ab
initio Energy Surfaces," Maple, J. R.; Dinur, U.; Hagler, A. T. Proc.
Natl. Acad. Sci. USA 1988 85 5350.

"Derivation of Class II Force Fields.  I.  Methdology and Quantum Force
Field for the Alkyl Functional Group and Alkane Molecules," Maple, J.
R.; Hwang, M.-J.; Stockfisch, T. P.; Dinur, U.; Waldman, M.;
Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994 15 162.

"Derivation of Class II Force Fields.  2.  Derivation and
Characterization of a Class II Force Field, CFF93, for the Alkyl 
Functional Group and Alkane Molecules," Hwang, M. J.; Stockfisch, T. P.; 
Hagler, A. T. J. Am. Chem. Soc. 1994 116 2515.

"Derivation of Class II Force Fields.  III.  Characterization of a
Quantum Force Field for Alkanes," Maple, J. R.; Hwang, M.-J.; 
Stockfisch, T. P.; Hagler, A. T. Israel J. Chem. 1994 34 195.

"On the Use of Quantum Energy Surfaces in the Derivation of Molecular
Force Fields," Hagler, A. T.; Ewig, C. S. Comput. Phys. Commun. 1994 84 
131.

"Derivation of Class II Force Fields. V. Quantum Force Field for Amides,
Peptides, and Related Compounds," Maple, J. R.; Hwang, M. -J.; Jalkanen,
K. J.; Stockfisch, T. P.; Hagler, A. T. J. Comput. Chem. 1998 19 430.
_______________________________________________________________________

-- 

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.