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,- |
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.