Molecular dynamics simulation with stochastically constrained pressure

Research output: Contribution to journalArticle

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
JournalThe Journal of Chemical Physics
Volume126
Issue number18
DOIs
Publication statusPublished - 2007

Fingerprint

Molecular dynamics
molecular dynamics
Computer simulation
simulation
continuity
Equations of motion
equations of motion
derivation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulation with stochastically constrained pressure. / Baranyai, A.

In: The Journal of Chemical Physics, Vol. 126, No. 18, 184111, 2007.

Research output: Contribution to journalArticle

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