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A review is given of how molecular dynamics methods have been modified to perform simulations in the constant-temperature condition. One usually considers a system which is thermally connected with a huge external system (a heat reservoir) to describe a canonical ensemble in statistical mechanics. The way in which this situation is reflected is a key factor for simulations under isothermal conditions. The total kinetic energy is kept to a constant value in constraint methods. In stochastic methods, interactions with a heat bath are treated as random collisions with hypothetical atoms or random forces acting on particles. In the extended-system method, a degree of freedom which mimics a heat bath is introduced, and the total energy of a physical system is allowed to fluctuate.
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Shūichi Nosé (Sat,) studied this question.
www.synapsesocial.com/papers/69d967d21ad561c6736840b4 — DOI: https://doi.org/10.1088/0953-8984/2/s/013
Shūichi Nosé
Journal of Physics Condensed Matter
Keio University
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