title: Escorted free energy simulations.
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.
authors.affiliation: Chemical Physics Program, Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, USA. svaikunt@umd.edu
authors.forename: Suriyanarayanan
authors.initials: S
authors.lastname: Vaikuntanathan
authors.forename: Christopher
authors.initials: C
authors.lastname: Jarzynski
mesh_terms: D000465:Algorithms; D003198:Computer Simulation / Q000191:economics; D008956:Models, Chemical; D009010:Monte Carlo Method; D013816:Thermodynamics