Some remarks on sampling methods in Molecular Dynamics

DOI10.1051/PROC:072226zbMATH Open1138.82014OpenAlexW2005491265MaRDI QIDQ5458482FDOQ5458482

Authors: F. Legoll, Tony Lelièvre, Gabriel Stoltz 

Publication date: 14 April 2008

Published in: ESAIM: Proceedings (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1051/proc:072226

Recommendations

• Theoretical and numerical comparison of some sampling methods for molecular dynamics
• Rational construction of stochastic numerical methods for molecular sampling
• The molecular-dynamics method for different statistical ensembles
• An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics
• Quantification of sampling uncertainty for molecular dynamics simulation: time-dependent diffusion coefficient in simple fluids
• Stochastic theory of the classical molecular dynamics method
• Molecular dynamics. With deterministic and stochastic numerical methods
• Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics

zbMATH Keywords

ergodicityMarkov chainsstochastic differential equationsmolecular dynamics

Mathematics Subject Classification ID

Numerical analysis or methods applied to Markov chains (65C40) Ergodicity, mixing, rates of mixing (37A25) Dynamical aspects of statistical mechanics (37A60) Numerical solutions to stochastic differential and integral equations (65C30) Statistical thermodynamics (82B30)

Cited In (12)

• Rational construction of stochastic numerical methods for molecular sampling
• Title not available (Why is that?)
• Theoretical and numerical comparison of some sampling methods for molecular dynamics
• A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals
• The molecular-dynamics method for different statistical ensembles
• Path sampling with stochastic dynamics: some new algorithms
• Some Remarks on Preconditioning Molecular Dynamics
• Free energy computations. A mathematical perspective
• Computation of equilibrium densities in metastable dynamical systems by domain decomposition
• An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics
• A metadynamics-based approach to sampling crystallisation events
• Finite sampling interval effects in Kramers-Moyal analysis

This page was built for publication: Some remarks on sampling methods in Molecular Dynamics

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5458482)