Achieving constant pressure in molecular-dynamics simulations with constraint methods

Jee Ching Wang, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Although constant-pressure molecular-dynamics simulations can be performed through the use of constraint methods, achieving a desired pressure can be difficult. A technique for setting the pressure is proposed in this paper. The pressure is fixed via an automatic, differential pressure controller which provides a first-derivative coupling to external pressure perturbations. This generates neither pressure overshoot during transient periods nor unrealistic fluctuations at equilibrium. The implementation of this algorithm is outlined and discussed. Results of simulations of a Lennard-Jones fluid are presented.

Original languageEnglish (US)
Pages (from-to)10138-10141
Number of pages4
JournalJournal of Chemical Physics
Volume109
Issue number23
DOIs
StatePublished - Dec 1 1998

Fingerprint

Molecular dynamics
molecular dynamics
Computer simulation
simulation
differential pressure
controllers
perturbation
Derivatives
fluids
Controllers
Fluids

All Science Journal Classification (ASJC) codes

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

Cite this

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Achieving constant pressure in molecular-dynamics simulations with constraint methods. / Wang, Jee Ching; Fichthorn, Kristen Ann.

In: Journal of Chemical Physics, Vol. 109, No. 23, 01.12.1998, p. 10138-10141.

Research output: Contribution to journalArticle

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