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In this paper we present an algorithm which allows single-stage directLangevin dynamics simulations of transitions over arbitrary high energybarriers employing the concept of the energy-dependent temperature (EDT). Inour algorithm, simulation time required for the computation of thecorresponding switching rate does not increase with energy barrier. This isachieved by using in simulations an effective temperature which depends on thesystem energy: around the energy minima this temperature is high and tendstowards the room temperature when the energy approaches the saddle point value.Switching times computed via our EDT algorithm show an excellent agreement withresults obtained with the established forward flux sampling (FFS) method. Asthe simulation time required by our method does not increase with the energybarrier, we achieve a very large speedup when compared even to the highlyoptimized FFS version. In addition, our method does not suffer from stabilityproblems occurring in multi-stage algorithms (like FFS and 'energy bounce'methods) due to the multiplication of a large number of transitionprobabilities between the interfaces.

Single-stage direct Langevin dynamic simulations of transitions over arbitrary high energy barriers: Concept of the energy-dependent temperature