Metropolis Importance Sampling for Rugged Dynamical Variables

Abstract

A funnel transformation is introduced, which acts recursively from higher towards lower temperatures. It biases the a-priori probabilities of a canonical or generalized ensemble Metropolis simulation, so that they zoom in on the global energy minimum, if a funnel exists indeed. A first, crude approximation to the full transformation, called rugged Metropolis one (RM${}_1$), is tested for Met-Enkephalin. At 300K the computational gain is a factor of two and, due to its simplicity, RM${}_1$ is well suited to replace the conventional Metropolis updating for these kind of systems.

4 pages RevTex, 2 figures, 1 table. Revised after referee repots, 400K acceptance rates corrected

References in corpus (1)

• Thermodynamics and Kinetics of Folding of a Small Peptide

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