Efficient Algorithms for Langevin and DPD Dynamics

被引：260

作者：

Goga, N. ^{[1
]}

Rzepiela, A. J. ^{[1
]}

de Vries, A. H. ^{[1
]}

Marrink, S. J. ^{[1
]}

Berendsen, H. J. C. ^{[1
]}

机构：

[1] Univ Groningen, Groningen Biomol Sci & Biotechnol Inst, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 10期

关键词：

DISSIPATIVE PARTICLE DYNAMICS; MOLECULAR-DYNAMICS; BROWNIAN DYNAMICS; STOCHASTIC DYNAMICS; CANONICAL-ENSEMBLE; SIMULATIONS; CONSTRAINTS; EQUATIONS; ALKANES; MOTION;

D O I：

10.1021/ct3000876

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：

In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics and different variants of Dissipative Particle Dynamics (DPD), applicable to systems with or without constraints. The algorithms are based on the impulsive application of friction and noise, thus avoiding the computational complexity of algorithms that apply continuous friction and noise. Simulation results on thermostat strength and diffusion properties for ideal gas, coarse-grained (MARTINI) water, and constrained atomic (SPC/E) water systems are discussed. We show that the measured thermal relaxation rates agree well with theoretical predictions. The influence of various parameters on the diffusion coefficient is discussed.

引用

页码：3637 / 3649

页数：13

共 33 条

[1] BROWNIAN DYNAMICS SIMULATION OF A CHEMICAL-REACTION IN SOLUTION [J].