Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator

Tang Qing Yu, José Alejandre, Roberto López-Rendón, Glenn J. Martyna, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

The Liouville operator approach is employed to derive a new measure-preserving geometric integrator for molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble. Recently, we introduced such a scheme for NPT simulations with isotropic cell fluctuations in the absence of holonomic constraints [M.E. Tuckerman et al., J. Phys. A 39 (2006) 5629]. Here, we extend this approach to include both fully flexible cell fluctuations and holonomic constraints via a new and simpler formulation of the ROLL algorithm of Martyna et al. [Martyna et al., Mol. Phys. 87 (1996) 1117]. The new algorithm improves on earlier schemes in that it possesses a simpler mathematical structure and rigorously preserves the phase space metric. The new algorithm is illustrated on two example systems, ice and liquid n-decane.

Original languageEnglish (US)
Pages (from-to)294-305
Number of pages12
JournalChemical Physics
Volume370
Issue number1-3
DOIs
StatePublished - May 12 2010

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integrators
preserving
Molecular dynamics
molecular dynamics
operators
metric space
Ice
cells
ice
simulation
formulations
Computer simulation
Liquids
liquids

Keywords

  • Holonomic constraints
  • Isothermal-isobaric ensemble
  • Liouville operator
  • Measure-preserving integrator
  • ROLL algorithm

ASJC Scopus subject areas

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

Cite this

Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator. / Yu, Tang Qing; Alejandre, José; López-Rendón, Roberto; Martyna, Glenn J.; Tuckerman, Mark.

In: Chemical Physics, Vol. 370, No. 1-3, 12.05.2010, p. 294-305.

Research output: Contribution to journalArticle

Yu, Tang Qing ; Alejandre, José ; López-Rendón, Roberto ; Martyna, Glenn J. ; Tuckerman, Mark. / Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator. In: Chemical Physics. 2010 ; Vol. 370, No. 1-3. pp. 294-305.
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