Transition path sampling on diffusive barriers

被引：61

作者：

Bolhuis, PG ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2003年 / 15卷 / 01期

关键词：

D O I：

10.1088/0953-8984/15/1/314

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have adapted the transition path sampling algorithm for the study of activated diffusive processes in complex systems, in which the system has to overcome a high and rough free energy barrier. The new scheme is based on the stochastic shooting procedure and employs molecular dynamics trajectories with an Andersen thermostat as a noise generator. The algorithm is illustrated on a diffusive process in a dense Lennard-Jones fluid.

引用

页码：S113 / S120

页数：8

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