Equilibrium Sampling From Nonequilibrium Dynamics

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.

References in corpus (6)

• A nonequilibrium equality for free energy differences
• Simulated Tempering: A New Monte Carlo Scheme
• Equilibrium free energy differences from nonequilibrium measurements: a master equation approach
• Extended Ensemble Monte Carlo
• A "fast growth" method of computing free energy differences
• Single-ensemble nonequilibrium path-sampling estimates of free energy differences

Cited by in corpus (4)

• Enhanced sampling methods for molecular dynamics simulations
• Computation of free energy differences through nonequilibrium stochastic dynamics: the reaction coordinate case
• Path sampling with Stochastic Dynamics: Some new Algorithms
• Jarzynski's equality, fluctuation theorems, and variance reduction: Mathematical analysis and numerical algorithms