Molecular dynamics simulation in the gra
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Hossein Eslami; Florian MΓΌller-Plathe
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Article
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2007
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John Wiley and Sons
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English
β 264 KB
## 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