NUMERICAL COMPARISON OF WANG–LANDAU SAMPLING AND PARALLEL TEMPERING FOR MET-ENKEPHALIN

C. Junghans () and U. H. E. Hansmann ()
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C. Junghans: John von Neumann Institute for Computing, Forschungszentrum Jülich, 52425 Jülich, Germany;
U. H. E. Hansmann: John von Neumann Institute for Computing, Forschungszentrum Jülich, 52425 Jülich, Germany;

International Journal of Modern Physics C (IJMPC), 2006, vol. 17, issue 06, 817-824

Abstract: We compare the efficiency of two prominent techniques for simulation of complex systems: parallel tempering and Wang–Landau sampling. We show that both methods are of comparable efficiency but are optimized for different platforms. Parallel tempering should be chosen on multi-processor system while Wang–Landau sampling is easier to implement on a single-processor computer.

Keywords: Extended ensemble; multicanonical Monte Carlo; Wang–Landau algorithm; replica Monte Carlo; parallel tempering; protein folding; multiple minima problem (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S012918310600931X

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