Exact rate calculations by trajectory parallelization and tilting

Abstract

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 proposed in [A. Warmflash et al., J. Chem. Phys. 127, 154112 (2007); A. Dickson et al., 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 tilt the dynamics to calculate reaction rates.