Equilibrium sampling from nonequilibrium dynamics
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Abstract: We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths.
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- Non-equilibrium stochastic dynamics
- Nonequilibrium steady-state distributions in randomly switching potentials
- Entropic sampling dynamics of the globally coupled kinetic Ising model
Cites work
- scientific article; zbMATH DE number 1239549 (Why is no real title available?)
- scientific article; zbMATH DE number 1500585 (Why is no real title available?)
- scientific article; zbMATH DE number 2106098 (Why is no real title available?)
- Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
- Optimization by simulated annealing
- Sequential Monte Carlo Methods in Practice
- Statistical Mechanics of Fluid Mixtures
- Theoretical and numerical comparison of some sampling methods for molecular dynamics
Cited in
(10)- Coupled quantum harmonic oscillators and Feynman-Kac path integrals for linear diffusive particles
- Umbrella sampling in non-equilibrium computer simulations
- Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
- Path sampling with stochastic dynamics: some new algorithms
- A duality formula and a particle Gibbs sampler for continuous time Feynman-Kac measures on path spaces
- Langevin thermostat for robust configurational and kinetic sampling
- Error estimates on ergodic properties of discretized Feynman-Kac semigroups
- Sequential Monte Carlo Samplers: Error Bounds and Insensitivity to Initial Conditions
- Equi-energy sampler with applications in statistical inference and statistical mechanics
- Jarzynski's equality, fluctuation theorems, and variance reduction: mathematical analysis and numerical algorithms
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