Molecular dynamics with a variable number of molecules

Tahir Çaǧin, B. Montgomery Pettitt

Research output: Contribution to journalArticle

86 Scopus citations

Abstract

A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

Original languageEnglish (US)
Pages (from-to)169-175
Number of pages7
JournalMolecular Physics
Volume72
Issue number1
DOIs
StatePublished - Jan 1991
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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