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Type: Artigo de periódico
Title: A Ga-simplex Hybrid Algorithm For Global Minimization Of Molecular Potential Energy Functions
Author: Barbosa H.J.C.
Lavor C.C.
Raupp F.M.P.
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. © 2005 Springer Science + Business Media, Inc.
Rights: fechado
Identifier DOI: 10.1007/s10479-005-2453-2
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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