Exact rate calculations by trajectory parallelization and twisting

Details Exact rate calculations by trajectory parallelization and twisting Exact rate calculations by trajectory parallelization and twisting

2009-04-23

arxiv.org/abs/0904.3763v1

Physics

Computational Physics

7 pages, 5 figures

Scientific paper

A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method in [A. Warmflash, P. Bhimalapuram, and A. R. Dinner, J. Chem. Phys., 127, 154112 (2007); A. Dickson, A. Warmflash, and A. R. Dinner, J. Chem. Phys., 130, 074104 (2009)] in which one performs simulations restricted into cells by using a reinjection rule at the boundaries of the cells which is consistent with the exact probability fluxes through these boundaries. Our generalization uses results from transition path theory which indicate how to twist the dynamics to calculate reaction rates.

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