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

Helio Barbosa (), Carlile Lavor () and Fernanda Raupp ()

Annals of Operations Research, 2005, vol. 138, issue 1, 189-202

Abstract: 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. Copyright Springer Science + Business Media, Inc. 2005

Keywords: global optimization; genetic algorithm; hybrid algorithm; potential energy functions (search for similar items in EconPapers)
Date: 2005
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Citations: View citations in EconPapers (2)

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DOI: 10.1007/s10479-005-2453-2

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