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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Published in | Annals of operations research Vol. 138; no. 1; pp. 189 - 202 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
New York
Springer Nature B.V
01.09.2005
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Subjects | |
Online Access | Get full text |
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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] |
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ISSN: | 0254-5330 1572-9338 |
DOI: | 10.1007/s10479-005-2453-2 |