Molecular dynamics simulation with stochastically constrained pressure

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7 Citations (Scopus)

Abstract

The authors propose a new algorithm for molecular dynamics simulation. The method includes a Monte Carlo scheme for incrementing the dilation rate in the equations of motion. The new algorithm needs no extra computation and the dynamics of the system preserves its continuity. Application of this approach is very advantageous for models where the derivation and the computation of the pressure is time consuming. The authors present results of model calculations.

Original languageEnglish
Article number184111
JournalJournal of Chemical Physics
Volume126
Issue number18
DOIs
Publication statusPublished - máj. 18 2007

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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