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

DOI10.1002/zamm.200410218zbMath1185.82051MaRDI QIDQ5696162

Carsten Hartmann, Christof Schütte

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 energy; affine connections; holonomic constraints; molecular dynamics; hybrid Monte-Carlo

Mathematics Subject Classification ID

65C05: Monte Carlo methods

70H45: Constrained dynamics, Dirac's theory of constraints

70F20: Holonomic systems related to the dynamics of a system of particles

37A60: Dynamical aspects of statistical mechanics

Related Items

Comment on two distinct notions of free energy, An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics

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