DIFFUSIVE REACTION-RATES FROM BROWNIAN DYNAMICS SIMULATIONS - REPLACING THE OUTER CUTOFF SURFACE BY AN ANALYTICAL TREATMENT

被引：73

作者：

LUTY, BA ^{[1
]}

MCCAMMON, JA ^{[1
]}

ZHOU, HX ^{[1
]}

机构：

[1] NIDDKD,CHEM PHYS LAB,BETHESDA,MD 20892

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 08期

关键词：

D O I：

10.1063/1.463777

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 algorithm of Northrup, Allison, and McCammon V. Chem. Phys. 80, 1517 (1984)] for calculating diffusive reaction rates using Brownian dynamics simulations is reexamined. A new method is described in which a time-consuming portion of the algorithm is replaced by an analytical solution. When applied to two illustrative model systems, the new method is found to reduce the computational work by a factor of 2 or more.

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页码：5682 / 5686

页数：5

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