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

✍ Scribed by Lynch, Gillian C.; Pettitt, B. Montgomery

Book ID
121293161
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
564 KB
Volume
107
Category
Article
ISSN
0021-9606

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## Abstract An extended system Hamiltonian is proposed to perform molecular dynamics (MD) simulation in the grand canonical ensemble. The Hamiltonian is similar to the one proposed by Lynch and Pettitt (Lynch and Pettitt, J Chem Phys 1997, 107, 8594), which consists of the kinetic and potential ene