Paper Title:
An Effective Genetic-Based Mathematical Computation Algorithm for Minimizing the Lennard-Jones Potential
  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.

  Info
Periodical
Key Engineering Materials (Volumes 474-476)
Edited by
Garry Zhu
Pages
2221-2224
DOI
10.4028/www.scientific.net/KEM.474-476.2221
Citation
G. C. Li, "An Effective Genetic-Based Mathematical Computation Algorithm for Minimizing the Lennard-Jones Potential", Key Engineering Materials, Vols. 474-476, pp. 2221-2224, 2011
Online since
April 2011
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Price
$32.00
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