Constrained isothermal-isobaric molecular dynamics with full atomic virial

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

Research output: Contribution to journalArticlepeer-review


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
Issue number28
StatePublished - Jul 19 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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