Accurate sampling using Langevin dynamics

被引：306

作者：

Bussi, Giovanni ^{[1
]}

Parrinello, Michele ^{[1
]}

机构：

[1] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

PHYSICAL REVIEW E | 2007年 / 75卷 / 05期

关键词：

D O I：

10.1103/PhysRevE.75.056707

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：

We show how to derive a simple integrator for the Langevin equation and illustrate how it is possible to check the accuracy of the obtained distribution on the fly, using the concept of effective energy introduced in a recent paper [J. Chem. Phys. 126, 014101 (2007)]. Our integrator leads to correct sampling also in the difficult high-friction limit. We also show how these ideas can be applied in practical simulations, using a Lennard-Jones crystal as a paradigmatic case.

引用

页数：7

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