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Title: Generalized Metropolis acceptance criterion for hybrid non-equilibrium 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 non-equilibrium 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 non-equilibrium switching process is generated via a non-deterministic 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 neMD-MC algorithm.

Authors:
 [1];  [2]
  1. Department of Chemistry, University of Chicago, Chicago, Illinois 60637 (United States)
  2. 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, E-mail: roux@uchicago.edu. Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations. United States: N. p., 2015. Web. doi:10.1063/1.4904889.
Chen, Yunjie, & Roux, Benoît, E-mail: roux@uchicago.edu. Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations. United States. doi:10.1063/1.4904889.
Chen, Yunjie, and Roux, Benoît, E-mail: roux@uchicago.edu. Wed . "Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations". United States. doi:10.1063/1.4904889.
@article{osti_22415817,
title = {Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations},
author = {Chen, Yunjie and Roux, Benoît, E-mail: 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 non-equilibrium 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 non-equilibrium switching process is generated via a non-deterministic 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 neMD-MC algorithm.},
doi = {10.1063/1.4904889},
journal = {Journal of Chemical Physics},
number = 2,
volume = 142,
place = {United States},
year = {Wed Jan 14 00:00:00 EST 2015},
month = {Wed Jan 14 00:00:00 EST 2015}
}