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Fujisaki, Hiroshi*; Shiga, Motoyuki; Moritsugu, Kei*; Kidera, Akinori*
Journal of Chemical Physics, 139(5), p.054117_1 - 054117_9, 2013/08
Times Cited Count：13 Percentile：45.06(Chemistry, Physical)We propose a novel path sampling method based on the Onsager-Machlup action by generalizing the multiscale enhanced sampling technique. In this method, the system of interest is coupled to a coarse-grained system, which can move more quickly and computed more efficiently than the original system. We simulate this combined system using Lange in dynamics where different heat baths are coupled to the two systems. We apply this method to a model polymer with Asakura-Osawa interaction, and compare the results with the conventional transition path sampling method.
Fujisaki, Hiroshi*; Shiga, Motoyuki; Kidera, Akinori*
Journal of Chemical Physics, 132(13), p.134101_1 - 134101_8, 2010/04
Times Cited Count：22 Percentile：59.56(Chemistry, Physical)For sampling multiple pathways in a rugged energy landscape, we propose a novel action-based path sampling method using the Onsager-Machlup action functional. To avoid "path trapping" around an initially guessed path, the path sampling method is further combined with a powerful sampling technique, the replica exchange method. The principle and algorithm of our method is numerically demonstrated for a model two-dimensional system with a bifurcated potential landscape.
