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A molecular dynamics method for simulations in the canonical ensemble

Shūichi Nosé · Molecular Physics · 1984

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Author / responsible party
Shūichi Nosé
Publisher
Molecular Physics
Year
1984
Language
English

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A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of interest consists of N particles (f degrees of freedom), to which an external, macroscopic variable and its conjugate momentum are added. This device allows the total energy of the physical system to fluctuate. The equilibrium distribution of the energy coincides with the canonical distribution both in momentum and in coordinate space. The method is tested for an atomic fluid (Ar) and works well.

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APA 7

Nosé, S. (1984). A molecular dynamics method for simulations in the canonical ensemble. https://doi.org/10.1080/00268978400101201

MLA

Nosé, Shūichi. "A molecular dynamics method for simulations in the canonical ensemble." 1984. https://doi.org/10.1080/00268978400101201.

Chicago

Nosé, Shūichi. 1984. "A molecular dynamics method for simulations in the canonical ensemble.". https://doi.org/10.1080/00268978400101201.

Harvard

Nosé, S. 1984, A molecular dynamics method for simulations in the canonical ensemble, Molecular Physics, available at: https://doi.org/10.1080/00268978400101201 [Accessed 8 Aug. 2026].

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Resource details

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Title
A molecular dynamics method for simulations in the canonical ensemble
Author / contributors
Shūichi Nosé
Publisher
Molecular Physics
Publication year
1984
Language
English

Subjects

Explore related resources through these subjects.

Canonical ensemble; Molecular dynamics; Microcanonical ensemble; Degrees of freedom (physics and chemistry); Momentum (technical analysis); Constant (computer programming); Physics; Statistical ensemble; Grand canonical ensemble; Distribution (mathematics); Total energy; Canonical coordinates
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