Second-order integrators for Langevin equations with holonomic constraints

被引：154

作者：

Vanden-Eijnden, Eric

Ciccotti, Giovanni

机构：

[1] NYU, Courant Inst Math Sci, New York, NY 10012 USA

[2] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2006.07.086

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：

We propose a numerical scheme for the integration of the Langevin equation which is second-order accurate. More importantly, we indicate how to generalize this scheme to situations where holonomic constraints are added and show that the resulting scheme remains second-order accurate. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：310 / 316

页数：7

共 9 条

[1] STOCHASTIC BOUNDARY-CONDITIONS FOR MOLECULAR-DYNAMICS SIMULATIONS OF ST2 WATER [J].