Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches

Gillian C. Lynch, B. Montgomery Pettitt

Research output: Contribution to journalArticle

56 Scopus citations


The extended system Hamiltonian for carrying out grand canonical ensemble molecular dynamics simulations is reformulated. This new Hamiltonian includes a generalized treatment of the reference state partition function of the total chemical potential that reproduces the ideal gas behavior and various previous partitionings of ideal and excess terms. Initial calculations are performed on a system of Lennard-Jones particles near the triple point and on liquid water at room temperature.

Original languageEnglish (US)
Pages (from-to)8594-8610
Number of pages17
JournalJournal of Chemical Physics
Issue number20
StatePublished - Nov 22 1997


ASJC Scopus subject areas

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

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