A molecular dynamics method for simulations in the canonical ensemble
1984/06/10 by Shūichi Nosé · 10,143 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Canonical coordinates #Canonical ensemble #Classical mechanics #Computer science #Constant (computer programming) #Coordinate space #Degrees of freedom (physics and chemistry) #Distribution (mathematics) #Dynamics (music) #Grand canonical ensemble #Kinetic energy #Material Dynamics and Properties #Mathematical analysis #Mathematics #Microcanonical ensemble #Molecular dynamics #Momentum (technical analysis) #Phase space #Physics #Potential energy #Quantum mechanics #Space (punctuation) #Spectroscopy and Quantum Chemical Studies #Statistical ensemble #Statistical physics #Thermodynamics #Total energy
paper · doi:10.1080/00268978400101201
published in Molecular Physics 52(2), 255-268 (Taylor & Francis)
openalex publication_date 1984/06/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Abstract
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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