Abstract
Over the last two decades generalized ensemble Monte Carlo computer simulation studies employing multicanonical, Wang–Landau, or replica-exchange methods have proven to be a strong numerical tool for investigations of the statistical physics of polymer chains.
After a discussion of the theoretical background of these approaches, their power will be demonstrated in two applications to coarse-grained models of semiflexible polymers, which show a rich variety of structural motifs such as hairpins, knots and twisted bundles.
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Janke, W., Marenz, M. & Zierenberg, J. Generalized ensemble computer simulations for structure formation of semiflexible polymers. Lobachevskii J Math 38, 978–985 (2017). https://doi.org/10.1134/S1995080217050171
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DOI: https://doi.org/10.1134/S1995080217050171