Escorted free energy simulations

Details Escorted free energy simulations Escorted free energy simulations

2011-01-13

arxiv.org/abs/1101.2612v1

Physics

Condensed Matter

Statistical Mechanics

Accepted for publication in The Journal of Chemical Physics

Scientific paper

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.

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