Year: 2011
Type: article
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 [C. Jarzynski, 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 ΔF in terms of these trajectories. We illustrate the method and its effectiveness on model systems.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3544679
Authors: Suriyanarayanan Vaikuntanathan, Christopher Jarzynski
Institution: University of Maryland, College Park
Language: English
Subfield: Statistical and Nonlinear Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2019736916