Escorted free energy simulations
Statistical Mechanics
2015-05-27 v1 Chemical Physics
Abstract
We describe a strategy to improve the efficiency of free energy estimates by reducing dissipation in nonequilibrium Monte Carlo simulations. This strategy generalizes the targeted free energy perturbation approach [Phys. Rev. E. 65, 046122, 2002] to nonequilibrium switching simulations, and involves generating artificial, "escorted" trajectories by coupling the evolution of the system to updates in external work parameter. Our central results are: (1) a generalized fluctuation theorem for the escorted trajectories, and (2) estimators for the free energy difference Delta F in terms of these trajectories. We illustrate the method and its effectiveness on model systems.
Cite
@article{arxiv.1101.2612,
title = {Escorted free energy simulations},
author = {Suriyanarayanan Vaikuntanathan and Christopher Jarzynski},
journal= {arXiv preprint arXiv:1101.2612},
year = {2015}
}
Comments
Accepted for publication in The Journal of Chemical Physics