GRAND-CANONICAL ENSEMBLE MOLECULAR-DYNAMICS SIMULATIONS - REFORMULATION OF EXTENDED SYSTEM DYNAMICS APPROACHES

Authors
LYNCH GC PETTITT BM
Citation
Gc. Lynch et Bm. Pettitt, GRAND-CANONICAL ENSEMBLE MOLECULAR-DYNAMICS SIMULATIONS - REFORMULATION OF EXTENDED SYSTEM DYNAMICS APPROACHES, The Journal of chemical physics, 107(20), 1997, pp. 8594-8610
Citations number
40
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
107
Issue
20
Year of publication
1997
Pages
8594 - 8610
Database
ISI
SICI code
0021-9606(1997)107:20<8594:GEMS-R>2.0.ZU;2-N
Abstract
The extended system Hamiltonian for carrying out grand canonical ensem ble molecular dynamics simulations is reformulated. This new Hamiltoni an includes a generalized treatment of the reference state partition f unction 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 parti cles near the triple point and on liquid water at room temperature. (C ) 1997 American Institute of Physics. [S0021-9606(97)52641-9].