Papers by Keyword: Optimal 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.

Abstract: The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of N atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form Minimize subject to Where ,is the coordinates ofatom. This paper is to minimize the L-J potential on ,where n = 3N. however it is a challenging and diffcult problem for many optimization methods when N is larger. This paper presents an effective mathematical optimization algorithm for minimizing the LJ Potential and a series of elegant optimal solutions of atoms up to 310 were got.