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
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
收藏
页码:S113 / S120
页数:8
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