A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations

J Comput Aided Mol Des. 1997 Sep;11(5):517-21. doi: 10.1023/a:1007911511862.

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.

MeSH terms

  • Aldehydes / chemistry
  • Hydrocarbons / chemistry
  • Ketones / chemistry
  • Molecular Structure*
  • Software*
  • Thermodynamics*
  • Time Factors

Substances

  • Aldehydes
  • Hydrocarbons
  • Ketones