Langevin dynamics for rigid bodies of arbitrary shape

被引：40

作者：

Sun, Xiuquan ^{[1
]}

Lin, Teng ^{[1
]}

Gezelter, J. Daniel ^{[1
]}

机构：

[1] Univ Notre Dame, Dept Chem & Biochem, Notre Dame, IN 46556 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 23期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2936991

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 present an algorithm for carrying out Langevin dynamics simulations on complex rigid bodies by incorporating the hydrodynamic resistance tensors for arbitrary shapes into an advanced rotational integration scheme. The integrator gives quantitative agreement with both analytic and approximate hydrodynamic theories for a number of model rigid bodies and works well at reproducing the solute dynamical properties (diffusion constants and orientational relaxation times) obtained from explicitly solvated simulations. (C) 2008 American Institute of Physics.

引用

页数：14

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