On the molecular dynamics algorithm for Gibbs ensemble simulation

A. Baranyai, Peter T. Cummings

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

A molecular dynamics version of the Gibbs ensemble simulation is presented. The mechanical and thermal balance between the two parts of the system are expressed by the usual Hoover-type of deterministic feedback via the equations of motion. In the case of the chemical equilibrium the usual stochastic Monte Carlo approach was used relying on the assumed ergodicity of the dynamical system.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalMolecular Simulation
Volume17
Issue number1
Publication statusPublished - 1996

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Dynamic Algorithms
Ergodicity
Molecular Dynamics
dynamical systems
Equations of motion
chemical equilibrium
Molecular dynamics
Equations of Motion
Dynamical systems
equations of motion
Ensemble
Dynamical system
molecular dynamics
Feedback
Simulation
simulation
Hot Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On the molecular dynamics algorithm for Gibbs ensemble simulation. / Baranyai, A.; Cummings, Peter T.

In: Molecular Simulation, Vol. 17, No. 1, 1996, p. 21-25.

Research output: Contribution to journalArticle

Baranyai, A. ; Cummings, Peter T. / On the molecular dynamics algorithm for Gibbs ensemble simulation. In: Molecular Simulation. 1996 ; Vol. 17, No. 1. pp. 21-25.
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