Sequential and parallel molecular mechanics calculations.
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 algorithms; various acceleration techniques are compared; and some traps for the unwary are highlighted.
White
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DN
Department of Chemistry, University of Glasgow, Scotland.
D000465:Algorithms; D002082:Butylamines / Q000737:chemistry; D003000:Clonidine / Q000737:chemistry; D003196:Computer Graphics; D003201:Computers; D006838:Hydrocarbons / Q000737:chemistry; D008433:Mathematics; D008958:Models, Molecular; D010940:Plant Proteins / Q000737:chemistry; D011381:Programming Languages; D012984:Software; D013816:Thermodynamics
D002082:Butylamines; D006838:Hydrocarbons; D010940:Plant Proteins; C024934:crambin protein, Crambe abyssinica; D003000:Clonidine