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A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations
1Department of Chemistry, University of Glasgow, Scotland, U.K.
Journal of Computer-Aided Molecular Design
|December 31, 1997
Abstract:
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.