A novel path sampling method for the calculation of rate constants

被引：421

作者：

van Erp, TS ^{[1
]}

Moroni, D ^{[1
]}

Bolhuis, PG ^{[1
]}

机构：

[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 17期

关键词：

D O I：

10.1063/1.1562614

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 derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on directly and simultaneously measuring the fluxes through many phase space interfaces and increases the efficiency with at least a factor of 2 with respect to existing transition path sampling rate constant algorithms. The new algorithm is illustrated on the isomerization of a diatomic molecule immersed in a simple fluid. (C) 2003 American Institute of Physics.

引用

页码：7762 / 7774

页数：13

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