Paper Title:

An Effective Genetic-Based Mathematical Computation Algorithm for Minimizing the Lennard-Jones Potential

Periodical Key Engineering Materials (Volumes 474 - 476)
Main Theme Advanced Materials and Computer Science
Edited by Garry Zhu
Pages 2221-2224
DOI 10.4028/www.scientific.net/KEM.474-476.2221
Citation Guo Cheng Li, 2011, Key Engineering Materials, 474-476, 2221
Online since April, 2011
Authors Guo Cheng Li
Keywords Discrete Gradient Method, Genetic Algorithm (GA), Optimal Lennard-Jones Potential
Price US$ 28,-
Article Preview
View full size
Abstract

In molecular dynamics, molecular mechanics and quantum mechanics for a complicated system, most of the numerical calculations are at the Lennard-Jones potential. So, effective treatment of Lennard-Jones potential shows an important role. This paper presents an effective algorithm for the optimization of Lennard-Jones potential. The algorithm is a genetic-based algorithm associated with the owerful discrete gradient method and the correct choice of initial coordinates. Numerical results show the effectiveness of the present algorithm and new bestresults for 39,40,42,48,55,75,76,97 atoms were found. These results might be used to study the structure of spherical viruses and molecules.