Simulating stochastic dynamics using large time steps.
We present an approach to investigate the long-time stochastic dynamics of multidimensional classical systems, in contact with a heat bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short- and long-time scales and both molecular dynamics or Monte Carlo (MC) simulations are generally inefficient. Using a field theoretic approach, we perform analytically the average over the short-time stochastic fluctuations. This way, we obtain an effective theory, which generates the same long-time dynamics of the original theory, but has a lower time-resolution power. Such an approach is used to develop an improved version of the MC algorithm, which is particularly suitable to investigate the dynamics of rare conformational transitions. In the specific case of molecular systems at room temperature, we show that elementary integration time steps used to simulate the effective theory can be chosen a factor approximately 100 larger than those used in the original theory. Our results are illustrated and tested on a simple system, characterized by a rugged energy landscape.
Corradini
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Dipartimento di Fisica, Università degli Studi di Bologna and INFN Sezione di Bologna, Via Irnerio 46, Bologna I-40126, Italy.
Faccioli
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Orland
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D003198:Computer Simulation; D008956:Models, Chemical; D015233:Models, Statistical; D013269:Stochastic Processes; D013816:Thermodynamics