A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals

DOI10.1137/20M1322443MaRDI QIDQ5889341zbMATH OpenFDO

Authors Hannes Vandecasteele, Giovanni Samaey

Publication date 20 April 2023

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2002.09324

zbMATH Keywords

Markov chain Monte Carlomultiscale modelingmolecular dynamics

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Monte Carlo methods (65C05) Numerical analysis or methods applied to Markov chains (65C40) Stochastic particle methods (65C35)

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Cites work

• scientific article; zbMATH DE number 2147510 (Why is no real title available?)
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• Multiscale Methods
• Partial differential equations and stochastic methods in molecular dynamics
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• Spatial two-level interacting particle simulations and information theory-based error quantification

Cited in

(4)

• A micro-macro Markov chain Monte Carlo method for molecular dynamics using reaction coordinate proposals I: direct reconstruction
• Computational efficiency study of a micro-macro Markov chain Monte Carlo method for molecular dynamics
• Rejection-free microcanonical Monte Carlo method
• A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

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