A molecular dynamics method for simulations in the canonical ensemble
✍ Scribed by Nosé, Shūichi
- Book ID
- 111909257
- Publisher
- Taylor and Francis Group
- Year
- 1984
- Tongue
- English
- Weight
- 600 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0026-8976
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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
We consider the application of canonical numerical integrators to molecular dynamics simulations. Computer experiments are done to analyze the relative merits of using canonical integrators against their noncanonical counterparts. These experiments involve the study of the properties of liquid argon