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A molecular dynamics method for simulations in the canonical ensemble

✍ Scribed by NOSÉ, SH[Ubar]ICHI


Book ID
121370813
Publisher
Taylor and Francis Group
Year
2002
Tongue
English
Weight
557 KB
Volume
100
Category
Article
ISSN
0026-8976

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📜 SIMILAR VOLUMES


Molecular dynamics simulation in the gra
✍ Hossein Eslami; Florian Müller-Plathe 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 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