title: Determination of multicanonical weight based on a stochastic model of sampling dynamics.
abstract: Based on the stochastic interpretation of the sampling process modeled by a Langevin equation, we present an effective iteration scheme to determine the weight in multicanonical molecular dynamics. Our method enables an automatic determination of the weight producing a uniform energy sampling via an iterative cancellation of the deterministic force in a Langevin equation. The deterministic force has been calculated from the energy trajectory by identifying the moments of the transition probability of a Fokker-Planck equation associated with a Langevin equation. The intimate relationship between the sampling process and the stochastic dynamics has been verified by applying the iteration scheme to a helix-coil transition of the 8-polyalanine system in a gas phase.
authors.affiliation: Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium (JBIC), Aomi 2-41-6, Koto-ku, Tokyo, 135-0064, Japan. jgkim@jbirc.aist.go.jp
authors.forename: Jae
authors.initials: J
authors.lastname: Gil Kim
authors.forename: Yoshifumi
authors.initials: Y
authors.lastname: Fukunishi
authors.forename: Akinori
authors.initials: A
authors.lastname: Kidera
authors.forename: Haruki
authors.initials: H
authors.lastname: Nakamura