Phys. Rev. Lett. 90, 180601 (2003) [4 pages]Metropolis Importance Sampling for Rugged Dynamical VariablesReceived 19 September 2002; published 8 May 2003 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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.90.180601
DOI:
10.1103/PhysRevLett.90.180601
PACS:
05.10.Ln, 87.15.–v, 87.14.Ee
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