A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations.
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.
White
D N
DN
Department of Chemistry, University of Glasgow, Scotland, U.K.
D000447:Aldehydes / Q000737:chemistry; D006838:Hydrocarbons / Q000737:chemistry; D007659:Ketones / Q000737:chemistry; D015394:Molecular Structure; D012984:Software; D013816:Thermodynamics; D013997:Time Factors
D000447:Aldehydes; D006838:Hydrocarbons; D007659:Ketones