## 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
Molecular dynamical simulation of the canonical ensemble
✍ Scribed by Ernesto Bonomi
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 518 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0022-4715
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