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

DOI10.1016/J.JNNFM.2007.10.004MaRDI QIDQ930044zbMATH OpenOpenAlexFDO

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

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 forcesLennard-Jones particlesself-diffusivityNosé-Hoover thermostat

Mathematics Subject Classification ID

Statistical mechanics of liquids (82D15) Foundations, constitutive equations, rheology, hydrodynamical models of non-fluid phenomena (76A99)

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Cites work

• scientific article; zbMATH DE number 5345745 (Why is no real title available?)
• A Projective Thermostatting Dynamics Technique
• A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble
• A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations
• Determination of statistically reliable transport diffusivities from molecular dynamics simula\-tion

Cited in

(9)

• Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials
• Generalized-ensemble algorithms for molecular dynamics simulations
• Molecular Simulation in the Canonical Ensemble and Beyond
• scientific article; zbMATH DE number 5837245 (Why is no real title available?)
• A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale
• On multiscale non-equilibrium molecular dynamics simulations
• A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians
• Canonical ensemble simulation of biopolymers using a coarse-grained articulated generalized divide-and-conquer scheme
• A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble

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