Constrained isothermal-isobaric molecular dynamics with full atomic virial

Giovanni Ciccotti, Glenn J. Martyna, Simone Melchionna, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

We consider the isobaric-isothermal molecular dynamics method in a system subject to a set of holonomic constraints with a full atomic description of the vidal. By applying the non-Hamiltonian statistical mechanical theory recently developed by Tuckerman et al. [Tuckerman, M.E.; Mundy, C.J.; Martyna, G.J. Europhys. Lett. 1999, 45, 149], the Kneller-Mülders equations [Kneller, G.R.; Mülders, T. Phys. Rev. E 1996, 54, 6825] are analyzed, and it is determined that they sample the desired ensemble only under certain circumstances. In general, a bias arising from the conservation of total momentum needs to be corrected. Thus, a new set of equations of motion is presented and the phase space generated by these equations is shown to be correct under all circumstances.

Original languageEnglish (US)
Pages (from-to)6710-6715
Number of pages6
JournalJournal of Physical Chemistry B
Volume105
Issue number28
DOIs
StatePublished - Jul 19 2001

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Equations of motion
Molecular dynamics
Conservation
Momentum
molecular dynamics
conservation
equations of motion
momentum

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Constrained isothermal-isobaric molecular dynamics with full atomic virial. / Ciccotti, Giovanni; Martyna, Glenn J.; Melchionna, Simone; Tuckerman, Mark.

In: Journal of Physical Chemistry B, Vol. 105, No. 28, 19.07.2001, p. 6710-6715.

Research output: Contribution to journalArticle

Ciccotti, Giovanni ; Martyna, Glenn J. ; Melchionna, Simone ; Tuckerman, Mark. / Constrained isothermal-isobaric molecular dynamics with full atomic virial. In: Journal of Physical Chemistry B. 2001 ; Vol. 105, No. 28. pp. 6710-6715.
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