Escorted Free Energy Simulations: Improving Convergence by Reducing Dissipation
نویسندگان
چکیده
منابع مشابه
Escorted free energy simulations: improving convergence by reducing dissipation.
Nonequilibrium, "fast switching" estimates of equilibrium free energy differences DeltaF 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 D...
متن کاملEscorted free energy simulations.
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 sy...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2008
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.100.190601