Determination of multicanonical weight based on a stochastic model of sampling dynamics

被引：22

作者：

Kim, JG

Fukunishi, Y

Kidera, A

Nakamura, H

机构：

[1] JBIC, JBIRC, Koto Ku, Tokyo 1350064, Japan

[2] AIST, BIRC, Koto Ku, Tokyo 1350064, Japan

[3] Yokohama City Univ, Grad Sch Integrated Sci, Yokohama, Kanagawa 2300045, Japan

[4] Osaka Univ, Inst Prot Res, Res Ctr Struct Biol, Lab Prot Informat, Suita, Osaka 5650871, Japan

来源：

PHYSICAL REVIEW E | 2003年 / 68卷 / 02期

关键词：

D O I：

10.1103/PhysRevE.68.021110

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

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.

引用

页数：8

共 37 条

[1] Partition function zeros and finite size scaling of helix-coil transitions in a polypeptide [J].