On the molecular dynamics algorithm for Gibbs ensemble simulation

András Baranyai, Peter T. Cummings

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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
Issue number1
Publication statusPublished - Jan 1 1996


ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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