Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble

Research output: Contribution to journalArticle

Abstract

A new method for generating the canonical ensemble via continuous dynamics is presented. The new method is based on controlling the fluctuations of an arbitrary number of moments of the multidimensional Gaussian momentum distribution function. The equations of motion are non-Hamiltonian, and hence have a nonvanishing phase space compressibility. By applying the statistical mechanical theory of non-Hamiltonian systems recently introduced by the authors [M. E. Tuckerman, C. J. Mundy, and G. J. Martyna, Europhys. Lett. 45, 149 (1999)], the equations are shown to produce the correct canonical phase space distribution function. Reversible integrators for the new equations of motion are derived based on a Trotter-type factorization of the classical Liouville propagator. The new method is applied to a variety of simple one-dimensional example problems and is shown to generate ergodic trajectories and correct canonical distribution functions of both position and momentum. The new method is further shown to lead to rapid convergence in molecular dynamics based calculations of path integrals. The performance of the new method in these examples is compared to that of another canonical dynamics method, the Nosé-Hoover chain method [G. J. Martyna, M. L. Klein, and M. E. Tuckerman, J. Chem. Phys. 97, 2635 (1992)]. The comparison demonstrates the improvements afforded by the new method as a molecular dynamics tool. Finally, when employed in molecular dynamics simulations of biological macromolecules, the new method is shown to provide better energy equipartitioning and temperature control and to lead to improved spatial sampling over the Nosé-Hoover chain method in a realistic application.

Original languageEnglish (US)
Pages (from-to)1685-1700
Number of pages16
JournalJournal of Chemical Physics
Volume112
Issue number4
StatePublished - Jan 22 2000

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Distribution functions
Molecular dynamics
distribution functions
molecular dynamics
moments
Equations of motion
Momentum
equations of motion
momentum
integrators
temperature control
Factorization
Macromolecules
Compressibility
macromolecules
factorization
Temperature control
Power control
compressibility
sampling

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Generalized Gaussian moment thermostatting : A new continuous dynamical approach to the canonical ensemble. / Liu, Yi; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 112, No. 4, 22.01.2000, p. 1685-1700.

Research output: Contribution to journalArticle

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