Equilibrium Sampling From Nonequilibrium Dynamics

TL;DR

This paper introduces an Interacting Particle System (IPS) method that enhances non-equilibrium molecular dynamics simulations by maintaining closer equilibrium states, improving the accuracy of computed thermodynamic quantities and transition paths.

Contribution

The paper presents a novel IPS methodology that improves equilibrium sampling in molecular dynamics by incorporating a selection mechanism based on virtual work, reducing deviations from equilibrium.

Findings

Enhanced accuracy in free energy calculations

More efficient sampling of transition paths

Improved convergence to equilibrium states

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.