Escorted free energy simulations
Suriyanarayanan Vaikuntanathan, Christopher Jarzynski
TL;DR
This paper introduces an improved method for free energy calculations in nonequilibrium Monte Carlo simulations by using escorted trajectories, which reduces dissipation and enhances efficiency.
Contribution
It generalizes the targeted free energy perturbation approach to nonequilibrium switching, providing new fluctuation theorems and estimators for free energy differences.
Findings
The method reduces dissipation in simulations.
It provides a generalized fluctuation theorem.
Effective on model systems.
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.
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