A GA-simplex hybrid algorithm for global minimization of molecular potential energy functions

A GA-simplex hybrid algorithm for global minimization of molecular potential energy functions

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Article ID: iaor2006581
Country: Netherlands
Volume: 138
Issue: 1
Start Page Number: 189
End Page Number: 202
Publication Date: Sep 2005
Journal: Annals of Operations Research
Authors: , ,
Keywords: chemistry, genetic algorithms
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.

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