Path sampling with stochastic dynamics: some new algorithms

DOI10.1016/J.JCP.2006.12.006zbMATH Open1147.82301OpenAlexW1965556888MaRDI QIDQ996516FDOQ996516

Authors Gabriel Stoltz

Publication date 14 September 2007

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/cond-mat/0607650

zbMATH Keywords

path samplingmolecular dynamicssampling algorithmsfree energy computations

Mathematics Subject Classification ID

Abstract: We propose here some new sampling algorithms for Path Sampling in the case when stochastic dynamics are used. In particular, we present a new proposal function for equilibrium sampling of paths with a Monte-Carlo dynamics (the so-called ``brownian tube proposal). This proposal is based on the continuity of the dynamics with respect to the random forcing, and generalizes all previous approaches. The efficiency of this proposal is demonstrated using some measure of decorrelation in path space. We also discuss a switching strategy that allows to transform ensemble of paths at a finite rate while remaining at equilibrium, in contrast with the usual Jarzynski like switching. This switching is very interesting to sample constrained paths starting from unconstrained paths, or to perform simulated annealing in a rigorous way.

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(5)

• Exact and efficient sampling of conditioned walks
• Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations
• Free energy reconstruction from steered dynamics without post-processing
• Sample paths of \(\alpha\)-chaos
• Generative methods for sampling transition paths in molecular dynamics

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