Smart darting Monte Carlo

被引：59

作者：

Andricioaei, I

Straub, JE

Voter, AF

机构：

[1] Boston Univ, Dept Chem, Boston, MA 02215 USA

[2] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 16期

关键词：

D O I：

10.1063/1.1358861

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The "Smart Walking" Monte Carlo algorithm is examined. In general, due to a bias imposed by the interbasin trial move, the algorithm does not satisfy detailed balance. While it has been shown that it can provide good estimates of equilibrium averages for certain potentials, for other potentials the estimates are poor. A modified version of the algorithm, Smart Darting Monte Carlo, which obeys the detailed balance condition, is proposed. Calculations on a one-dimensional model potential, on a Lennard-Jones cluster and on the alanine dipeptide demonstrate the accuracy and promise of the method for deeply quenched systems. (C) 2001 American Institute of Physics.

引用

收藏

页码：6994 / 7000

页数：7

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