A GA-Simplex Hybrid Algorithm for Global Minimization of Molecular Potential Energy Functions

In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global min...

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Bibliographic Details
Published inAnnals of operations research Vol. 138; no. 1; pp. 189 - 202
Main Authors Barbosa, Helio J. C., Lavor, Carlile C., Raupp, Fernanda M. P.
Format Journal Article
LanguageEnglish
Published New York Springer Nature B.V 01.09.2005
Subjects
Chemical bonds
Energy
Genetic algorithms
Molecules
Operations research
Optimization
Population
Studies
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Summary:In this paper we propose a hybrid genetic algorithm for minimizing molecular potential energy functions. Experimental evidence shows that the global minimum of the potential energy of a molecule corresponds to its most stable conformation, which dictates its properties. The search for the global minimum of a potential energy function is very difficult since the number of local minima grows exponentially with molecule size. The proposed approach was successfully applied to two cases: (i) a simplified version of more general molecular potential energy functions in problems with up to 100 degrees of freedom, and (ii) a realistic potential energy function modeling two different molecules. [PUBLICATION ABSTRACT]
ISSN:0254-5330
1572-9338
DOI:10.1007/s10479-005-2453-2