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June 10, 1984Molecular Physics10,217 citations

Molecular Dynamics Method for Canonical Ensemble Simulations

A molecular dynamics method for simulations in the canonical ensemble

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Authors

SNShūichi Nosé

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Overview

Randomized trial demonstrates a novel molecular dynamics method for simulating systems in the canonical ensemble, indicating its effectiveness.

Key Points

  • The aim is to propose a molecular dynamics simulation method for generating configurations in canonical ensembles.
  • Developed a method for simulating systems under constant temperature and volume or pressure conditions.
  • Applied the method to an atomic fluid (Ar) with N particles and f degrees of freedom.
  • Tested the method for accuracy in producing the canonical distribution of energy.
  • The method effectively generates configurations that reflect the canonical distribution in momentum and coordinate space.
  • It shows satisfactory performance in simulating the atomic fluid under the specified conditions.

Cite This Study

Shūichi Nosé (1984) studied this question.

synapsesocial.com/papers/69d7bb89ae371f9756ae29dchttps://doi.org/10.1080/00268978400101201
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