David N. J. White

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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(More)
  • D N White
  • 1997
This article describes the adaptation of a pattern search algorithm, for the computational optimization of model molecular structures, to run on a parallel computer. The parallel efficiency (speedup) of the algorithm is discussed, and the rate of convergence of the parallel procedure is compared to that of the sequential implementation. More generally, the(More)
Many important properties of molecules depend on their precise three-dimensional (3D) structure. It is therefore useful to be able to view a molecule in 3D on a 2D computer screen when manipulating it. An inexpensive method for viewing in 3D using liquid crystal glasses and a PC is presented. The methodology used is easily extended to other computers and(More)
This article describes a gradient algorithm for the computational optimization of model molecular structures, and discusses the various compromises inherent in the practical expression of the algorithm in a Fortran computer program (VULCAN) for both sequential and parallel computers. Details are given of some previously undiscussed properties of gradient(More)