AccScience Publishing / IJOCTA / Volume 2 / Issue 1 / DOI: 10.11121/ijocta.01.2012.0044
OPTIMIZATION & APPLICATIONS

Minimization of Molecular Potential Energy Function Using newly developed  Real Coded Genetic Algorithms

Kusum DEEP1 Shashi BARAK2 Atulya K. NAGAR4 Vinod K. KATIYAR3
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1 Department of Mathematics, Indian Institute of Technology Roorkee - India
Submitted: 14 April 2011 | Published: 12 December 2011
© 2011 by the Optimization & Applications. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution -Noncommercial 4.0 International License (CC-by the license) ( https://creativecommons.org/licenses/by-nc/4.0/ )
Abstract

The problem of finding the global minimum of molecular potential energy function is very  challenging for algorithms which attempt to determine global optimal solution. The principal difficulty  in minimizing the molecular potential energy function is that the number of local minima increases  exponentially with the size of the molecule. The global minimum of the potential energy of a molecule  corresponds to its most stable conformation, which dictates the majority of its properties. In this paper  the efficiency of four newly developed real coded genetic algorithms is tested on the molecular potential  energy function and their supremacy is established over other existing algorithms. The minimization of  the function is performed on an independent set of internal coordinates involving only torsion angles.  Computational results with up to 100 degrees of freedom are presented

Keywords
Global optimization
Molecular conformations
Real coded genetic algorithm
Potential energy function
Conflict of interest
The authors declare they have no competing interests.
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An International Journal of Optimization and Control: Theories & Applications, Electronic ISSN: 2146-5703 Print ISSN: 2146-0957, Published by AccScience Publishing