Isothermal-isobaric molecular dynamics simulations with Monte Carlo volume sampling

Kim Hung Chow, David M. Ferguson

Research output: Contribution to journalArticlepeer-review

61 Scopus citations


A new pressure coupling method is described that combines Monte Carlo volume-space sampling with traditional molecular dynamics calculations to simulate the physical properties of molecular systems under standard conditions. The pressure is maintained by accepting or rejecting volume moves of newly propagated configurations using the Metropolis algorithm with probability P(ΔV) = min(1,exp(( -1 kT0){ΔE + P0ΔV - NkT0ln[ (V + ΔV) V]})). The sample is further coupled to an external temperature bath using a variation of Andersen's stochastic collisions. The computational approach was implemented and applied to simulate the equilibrium properties of dense neon at various pressures. The results show the method to be both reliable and efficient for maintaining isothermal-isobaric conditions and should prove effective for studying the pressure dependence of physical properties in molecular systems.

Original languageEnglish (US)
Pages (from-to)283-289
Number of pages7
JournalComputer Physics Communications
Issue number1-3
StatePublished - Sep 2 1995


  • Constant pressure and temperature simulations
  • Molecular dynamics
  • Monte Carlo, Isothermal-isobaric sampling


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