A constrained hybrid Monte‐Carlo algorithm and the problem of calculating the free energy in several variables

DOI10.1002/ZAMM.200410218zbMath1185.82051OpenAlexW2153701468MaRDI QIDQ5696162

Christof Schütte, Carsten Hartmann

Publication date: 10 October 2005

Published in: ZAMM - Journal of Applied Mathematics and Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1002/zamm.200410218

zbMATH Keywords

free energyaffine connectionsholonomic constraintsmolecular dynamicshybrid Monte-Carlo

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Constrained dynamics, Dirac's theory of constraints (70H45) Holonomic systems related to the dynamics of a system of particles (70F20) Dynamical aspects of statistical mechanics (37A60)

Related Items (5)

Application of adaptive multilevel splitting to high-dimensional dynamical systems ⋮ Comment on two distinct notions of free energy ⋮ An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics ⋮ Langevin dynamics with constraints and computation of free energy differences ⋮ Moment Conditions and Bayesian Non-Parametrics

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• Smooth ergodic theory of random dynamical systems
• A geometric approach to constrained molecular dynamics and free energy
• Markov Chains
• Monte Carlo strategies in scientific computing

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