Equilibrium Sampling From Nonequilibrium Dynamics
Statistical Mechanics
2009-11-11 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0511412,
title = {Equilibrium Sampling From Nonequilibrium Dynamics},
author = {Mathias Rousset and Gabriel Stoltz},
journal= {arXiv preprint arXiv:cond-mat/0511412},
year = {2009}
}