A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble

Mark E. Tuckerman, José Alejandre, Roberto López-Rendón, Andrea L. Jochim, Glenn J. Martyna

Research output: Contribution to journalArticlepeer-review

Abstract

The constant-pressure, constant-temperature (NPT) molecular dynamics approach is re-examined from the viewpoint of deriving a new measure-preserving reversible geometric integrator for the equations of motion. The underlying concepts of non-Hamiltonian phase-space analysis, measure-preserving integrators and the symplectic property for Hamiltonian systems are briefly reviewed. In addition, current measure-preserving schemes for the constant-volume, constant-temperature ensemble are also reviewed. A new geometric integrator for the NPT method is presented, is shown to preserve the correct phase-space volume element and is demonstrated to perform well in realistic examples. Finally, a multiple time-step version of the integrator is presented for treating systems with motion on several time scales.

Original languageEnglish (US)
Pages (from-to)5629-5651
Number of pages23
JournalJournal of Physics A: Mathematical and General
Volume39
Issue number19
DOIs
StatePublished - May 12 2006

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Mathematical Physics
  • Physics and Astronomy(all)

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