2002/09/30 by Bernd A. Berg
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Advanced Chemical Physics Studies #Protein Structure and Dynamics #Theoretical and Computational Physics #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevlett.90.180601
published as Phys. Rev. Lett. 90, 180601 (2003) · 4 pages RevTex, 2 figures, 1 table. Revised after referee repots, 400K acceptance rates corrected
arxiv created 2003/03/24 · openalex publication_date 2003/05/08 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
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.