Minimum Inter-Particle Distance at Global Minimizers of Lennard-Jones Clusters

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

In computer simulations of molecular conformation and protein folding, a significant part of computing time is spent in the evaluation of potential energy functions and force fields. Therefore many algorithms for fast evaluation of potential energy functions and force fields are proposed in the literature. However, most of these algorithms assume that the particles are uniformly distributed in order to guarantee good performance. In this paper, we prove that the minimum inter-particle distance at any global minimizer of Lennard-Jones clusters is bounded away from zero by a positive constant which is independent of the number of particles. As a by-product, we also prove that the global minimum of an n particle Lennard-Jones cluster is bounded between two linear functions. Our first result is useful in the design of fast algorithms for potential function and force field evaluation. Our second result can be used to decide how good a local minimizer is.

Original languageEnglish (US)
Pages (from-to)83-90
Number of pages8
JournalJournal of Global Optimization
Volume11
Issue number1
StatePublished - 1997
Externally publishedYes

Fingerprint

Global Minimizer
Lennard-Jones
Potential energy functions
Force Field
Function Fields
Potential Function
potential energy
Energy Function
Protein folding
Evaluation
Molecular Conformation
Local Minimizer
Protein Folding
Byproducts
Conformations
Potential Field
Global Minimum
Linear Function
computer simulation
Fast Algorithm

Keywords

  • Global mmimizers
  • Leunard-Jones cluster
  • Minimum inter-particle distance

ASJC Scopus subject areas

  • Management Science and Operations Research
  • Global and Planetary Change
  • Applied Mathematics
  • Control and Optimization

Cite this

Minimum Inter-Particle Distance at Global Minimizers of Lennard-Jones Clusters. / Xue, Guoliang.

In: Journal of Global Optimization, Vol. 11, No. 1, 1997, p. 83-90.

Research output: Contribution to journalArticle

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