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Abstract: We present a novel approach to investigate the long-time stochastic dynamicsof multi-dimensional classical systems, in contact with a heat-bath. When thepotential energy landscape is rugged, the kinetics displays a decoupling ofshort and long time scales and bothMolecular Dynamics MD or Monte Carlo MC simulations are generallyinefficient. Using a field theoretic approach, we perform analytically theaverage over the short-time stochastic fluctuations. This way, we obtain aneffective theory, which generates the same long-time dynamics of the originaltheory, but has a lower time resolution power. Such an approach is used todevelop an improved version of the MC algorithm, which is particularly suitableto investigate the dynamics of rare conformational transitions. In the specificcase of molecular systems at room temperature, we show that elementaryintegration time steps used to simulate the effective theory can be chosen afactor ~100 larger than those used in the original theory. Our results areillustrated and tested on a simple system, characterized by a rugged energylandscape.



Autor: O. Corradini, P. Faccioli, H. Orland

Fuente: https://arxiv.org/







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