A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble
DOI10.1016/J.JNNFM.2007.10.004zbMATH Open1168.76003OpenAlexW2080890477MaRDI QIDQ930044FDOQ930044
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
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Cites Work
- Title not available (Why is that?)
- 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
Cited In (9)
- A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians
- A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale
- On multiscale non-equilibrium molecular dynamics simulations
- Generalized-ensemble algorithms for molecular dynamics simulations
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- Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials
- Canonical ensemble simulation of biopolymers using a coarse-grained articulated generalized divide-and-conquer scheme
- Molecular Simulation in the Canonical Ensemble and Beyond
- A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble
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