Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation

Details Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation

2008-04-18

arxiv.org/abs/0804.3055v1

Physics

Condensed Matter

Statistical Mechanics

4 pages, including 2 figures, accepted for publication in Phys Rev Lett

Scientific paper

10.1103/PhysRevLett.100.190601

Nonequilibrium, ``fast switching'' estimates of equilibrium free energy differences, Delta F, are often plagued by poor convergence due to dissipation. We propose a method to improve these estimates by generating trajectories with reduced dissipation. Introducing an artificial flow field that couples the system coordinates to the external parameter driving the simulation, we derive an identity for Delta F in terms of the resulting trajectories. When the flow field effectively escorts the system along a near-equilibrium path, the free energy estimate converges efficiently and accurately. We illustrate our method on a model system, and discuss the general applicability of our approach.

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