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This paper describes a (6-8) variant of the Lennard-Jones (6-12) potential, for computing the energy of non-bonded interactions in molecular mechanics calculations, which combines the overall precision of the Buckingham (6-exp) potential with the computational efficiency of the standard Lennard-Jones (6-12) potential. There is also a note on the radius of convergence of the full matrix Newton-Raphson optimization procedure.

Original publication

DOI

10.1023/a:1007911511862

Type

Journal article

Journal

Journal of computer-aided molecular design

Publication Date

09/1997

Volume

11

Pages

517 - 521

Addresses

Department of Chemistry, University of Glasgow, Scotland, U.K.

Keywords

Aldehydes, Hydrocarbons, Ketones, Molecular Structure, Thermodynamics, Time Factors, Software