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

Gillian C. Lynch; B. Montgomery Pettitt

doi:10.1063/1.475012

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

Gillian C. Lynch, B. Montgomery Pettitt

Sealy Center for Structural Biology & MB

Research output: Contribution to journal › Article

57 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	8594-8610
Number of pages	17
Journal	Journal of Chemical Physics
Volume	107
Issue number	20
DOIs	https://doi.org/10.1063/1.475012
State	Published - Nov 22 1997

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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Lynch, G. C., & Pettitt, B. M. (1997). Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches. Journal of Chemical Physics, 107(20), 8594-8610. https://doi.org/10.1063/1.475012

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