A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble

DOI10.1016/j.jnnfm.2007.10.004zbMath1168.76003OpenAlexW2080890477MaRDI QIDQ930044

Parag Adhangale, Brian J. Edwards, Chunggi Baig, David J. Keffer

Publication date: 19 June 2008

Published in: Journal of Non-Newtonian Fluid Mechanics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jnnfm.2007.10.004

zbMATH Keywords

external forcesself-diffusivityNosé-Hoover thermostatLennard-Jones particles

Mathematics Subject Classification ID

Related Items (1)

On multiscale non‐equilibrium molecular dynamics simulations

Cites Work

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• Determination of statistically reliable transport diffusivities from molecular dynamics simula\-tion
• A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations
• A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble
• A Projective Thermostatting Dynamics Technique

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