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A new algorithm for molecular dynamics simulations in the grand canonical ensemble

โœ Scribed by Vega, Lourdes F.; Shing, Katherine S.; Rull, Luis F.

Book ID
118030309
Publisher
Taylor and Francis Group
Year
1994
Tongue
English
Weight
772 KB
Volume
82
Category
Article
ISSN
0026-8976

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Molecular dynamics simulation in the gra
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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