Metropolis importance sampling for rugged dynamical variables.

Bernd A Berg

doi:10.1103/physrevlett.90.180601

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Metropolis importance sampling for rugged dynamical variables.

Bernd A Berg

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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 (RM1), is tested for Met-Enkephalin. At 300 K the computational gain is a factor of 2 and, due to its simplicity, RM1 is well suited to replace the conventional Metropolis updating for these kinds of systems.

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Algorithms Computer Simulation Models, Chemical Protein Folding Temperature Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S.

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Bernd A Berg. 2003-05-08. Metropolis importance sampling for rugged dynamical variables.. https://doi.org/10.1103/physrevlett.90.180601

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