Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
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Publication:876022
DOI10.1016/J.JCP.2006.08.003zbMATH Open1197.82087arXivcond-mat/0603426OpenAlexW2021501997WikidataQ56689525 ScholiaQ56689525MaRDI QIDQ876022FDOQ876022
Tony Lelièvre, Gabriel Stoltz, Mathias Rousset
Publication date: 16 April 2007
Published in: Journal of Computational Physics (Search for Journal in Brave)
Abstract: The computation of free energy differences through an exponential weighting of out of equilibrium paths (known as the Jarzynski equality) is often used for transitions between states described by an external parameter in the Hamiltonian. We present here an extension to transitions between states defined by different values of some reaction coordinate, using a projected Brownian dynamics. In contrast with other approaches, we use a projection rather than a constraining potential to let the constraints associated with the reaction coordinate evolve. We show how to use the Lagrange multipliers associated with these constraints to compute the work associated with a given trajectory. Appropriate discretizations are proposed. Some numerical results demonstrate the applicability of the method for the computation of free energy difference profiles.
Full work available at URL: https://arxiv.org/abs/cond-mat/0603426
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Cited In (22)
- Langevin dynamics with constraints and computation of free energy differences
- Coupled quantum harmonic oscillators and Feynman-Kac path integrals for linear diffusive particles
- A constrained hybrid Monte‐Carlo algorithm and the problem of calculating the free energy in several variables
- Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations
- Title not available (Why is that?)
- Variance Reduction Result for a Projected Adaptive Biasing Force Method
- Comment on two distinct notions of free energy
- Convergence of the Wang-Landau algorithm
- Long-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projection
- Equilibrium sampling from nonequilibrium dynamics
- A duality formula and a particle Gibbs sampler for continuous time Feynman-Kac measures on path spaces
- Using the method of weighted residuals to compute potentials of mean force
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- Flux tempered metadynamics
- Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors
- A duality formula for Feynman-Kac path particle models
- Systematic finite-sampling inaccuracy in free energy differences and other nonlinear quantities
- Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process
- Jarzynski's equality, fluctuation theorems, and variance reduction: mathematical analysis and numerical algorithms
- Analysis of an adaptive biasing force method based on self-interacting dynamics
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