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

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 5, 1997, Pages 517-521

  White, David N J ^a  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

Buckingham potential; Energy minimization; Lennard Jones potential; Molecular mechanics; Non bonded interactions; Potential functions

Indexed keywords

COMPUTATIONAL EFFICIENCY; MOLECULAR MECHANICS;

BUCKINGHAM POTENTIAL; COMPUTATIONALLY EFFICIENT; ENERGY; ENERGY MINIMIZATION; FULL MATRIXES; LENNARD JONES; MOLECULAR MECHANICS CALCULATIONS; NONBONDED INTERACTION; POTENTIAL FUNCTION; RADIUS OF CONVERGENCE;

LENNARD-JONES POTENTIAL;

ALDEHYDE; HYDROCARBON; KETONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; THERMODYNAMICS; TIME;

ALDEHYDES; HYDROCARBONS; KETONES; MOLECULAR STRUCTURE; SOFTWARE; THERMODYNAMICS; TIME FACTORS;

EID: 0031228128     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007911511862     Document Type: Article

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