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 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.
Highlights
Finding the most stable conformation of a molecule is a captivating problem as it is highly complex and its complexity increases with the increase in number of atoms
The aim of the present paper is to investigate the effect of newly developed Real Coded GAs (RCGAs) on a highly complex molecular potential energy problem and to check the efficiency of the new operators of RCGAs and to look for the their contribution in the success of an algorithm
Problem Discussion In a simplified molecular model consists of a linear chain of n beads centered at x1,..., xn in a 3dimensional space for every pair of consecutive beads xi and xi 1, let ri,i 1 be the bond length which is the Euclidean distance between them
Summary
Finding the most stable conformation of a molecule is a captivating problem as it is highly complex and its complexity increases with the increase in number of atoms. Experimental evidence [1] shows that in the majority of the cases the most stable conformation corresponds to the one involving the global minimum of potential energy. It can be formulated as a global optimization problem. It is an eminently challenging global optimization problem as the number of local minima increases exponentially with the size of the molecule [2] These local minimizers correspond to metastable states of the molecule and the global minimizer defines the energetically most favorable molecular conformation. Many researchers for example [6,7,8,9] have applied computational intelligence methods for minimizing the potential energy function
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