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

An International Journal of Optimization and Control: Theories & Applications

article

Kusum DEEP¹  Shashi BARAK¹  Vinod Kumar KATIYAR¹  Atulya Kumar NAGAR² 

[1] Indian Institute of Technology Roorkee;Liverpool Hope University

关键词: Global optimization;    Molecular conformations;    Real coded genetic algorithm;    Potentialenergy function.;   

DOI  :  10.11121/ijocta.01.2012.0044

学科分类：地球科学(综合)

来源: Balikesir University

【 摘 要 】

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 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. 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.

【 授权许可】

CC BY