Dynamical origin of uniform sampling in multicanonical ensemble.
The stochastic model describing the sampling process in multicanonical ensemble has been derived by considering the sampling process as an overdamped Brownian motion on the free energy surface. The essential dynamics of the multicanonical sampling has been characterized by a Langevin equation in a piecewise multivalleyed free energy landscape, modulated by a temperature-dependent curvature. Based on the stochastic model we showed that the multicanonical weight can be determined by interpolating maximum probability energy points of the canonical samplings at different temperatures.
Kim
Jae Gil
JG
Japan Biological Information Research Center, Japan Biological Informatics Consortium, Aomi 2-41-6, Koto-ku, Tokyo, 135-0064, Japan.
Fukunishi
Yoshifumi
Y
Nakamura
Haruki
H