Generalized Metropolis acceptance criterion for hybrid nonequilibrium molecular dynamics—Monte Carlo simulations
Abstract
A family of hybrid simulation methods that combines the advantages of Monte Carlo (MC) with the strengths of classical molecular dynamics (MD) consists in carrying out short nonequilibrium MD (neMD) trajectories to generate new configurations that are subsequently accepted or rejected via an MC process. In the simplest case where a deterministic dynamic propagator is used to generate the neMD trajectories, the familiar Metropolis acceptance criterion based on the change in the total energy ΔE, min[1, exp( − βΔE)], guarantees that the hybrid algorithm will yield the equilibrium Boltzmann distribution. However, the functional form of the acceptance probability is more complex when the nonequilibrium switching process is generated via a nondeterministic stochastic dissipative propagator coupled to a heat bath. Here, we clarify the conditions under which the Metropolis criterion remains valid to rigorously yield a proper equilibrium Boltzmann distribution within hybrid neMDMC algorithm.
 Authors:
 Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States)
 Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637 (United States)
 Publication Date:
 OSTI Identifier:
 22415817
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; COMPUTERIZED SIMULATION; EQUILIBRIUM; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; PROBABILITY; PROPAGATOR; STOCHASTIC PROCESSES
Citation Formats
Chen, Yunjie, and Roux, Benoît, Email: roux@uchicago.edu. Generalized Metropolis acceptance criterion for hybrid nonequilibrium molecular dynamics—Monte Carlo simulations. United States: N. p., 2015.
Web. doi:10.1063/1.4904889.
Chen, Yunjie, & Roux, Benoît, Email: roux@uchicago.edu. Generalized Metropolis acceptance criterion for hybrid nonequilibrium molecular dynamics—Monte Carlo simulations. United States. doi:10.1063/1.4904889.
Chen, Yunjie, and Roux, Benoît, Email: roux@uchicago.edu. 2015.
"Generalized Metropolis acceptance criterion for hybrid nonequilibrium molecular dynamics—Monte Carlo simulations". United States.
doi:10.1063/1.4904889.
@article{osti_22415817,
title = {Generalized Metropolis acceptance criterion for hybrid nonequilibrium molecular dynamics—Monte Carlo simulations},
author = {Chen, Yunjie and Roux, Benoît, Email: roux@uchicago.edu},
abstractNote = {A family of hybrid simulation methods that combines the advantages of Monte Carlo (MC) with the strengths of classical molecular dynamics (MD) consists in carrying out short nonequilibrium MD (neMD) trajectories to generate new configurations that are subsequently accepted or rejected via an MC process. In the simplest case where a deterministic dynamic propagator is used to generate the neMD trajectories, the familiar Metropolis acceptance criterion based on the change in the total energy ΔE, min[1, exp( − βΔE)], guarantees that the hybrid algorithm will yield the equilibrium Boltzmann distribution. However, the functional form of the acceptance probability is more complex when the nonequilibrium switching process is generated via a nondeterministic stochastic dissipative propagator coupled to a heat bath. Here, we clarify the conditions under which the Metropolis criterion remains valid to rigorously yield a proper equilibrium Boltzmann distribution within hybrid neMDMC algorithm.},
doi = {10.1063/1.4904889},
journal = {Journal of Chemical Physics},
number = 2,
volume = 142,
place = {United States},
year = 2015,
month = 1
}

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