Sampling ensembles of deterministic transition pathways
Sampling ensembles of deterministic transition pathways
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DOI：
10.1039/a801266k
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发表时间：
1998-01-01
影响因子：
3.4
通讯作者：
Chandler, D
中科院分区：
文献类型：
--
作者：
Bolhuis, PG;Dellago, C;Chandler, D
我们扩展的过渡路径采样的方法的情况下，确定性动力学。这种方法是一种蒙特卡罗方法，用于对多粒子系统从一组稳定或亚稳态到另一组稳定或亚稳态的轨迹系综进行采样。它不需要过渡机制或过渡国家的先入为主的概念。相反，正是根据所得的适当加权的动态转变路径集来识别转变机制、确定相关的转变状态并计算转变速率常数。在早期的工作中，过渡路径采样被认为是在随机动力学的背景下。在这里，必要的修改，使其适用于确定性动力学进行了讨论，并说明与微正则模拟异构化事件的二维七原子Lennard-Jones集群的修改。
We extend the method of transition-path sampling to the case of deterministic dynamics. This method is a Monte Carlo procedure for sampling the ensemble of trajectories that carry a many-particle system from one set of stable or metastable states to another. It requires no preconceived notions of transition mechanisms or transition states. Rather, it is from the resulting set of suitably weighted dynamical transition paths that one identifies transition mechanisms, determines relevant transition states and calculates transition rate constants. In earlier work, transition-path sampling was considered in the context of stochastic dynamics. Here, the necessary modifications that make it applicable to deterministic dynamics are discussed and the modifications illustrated with microcanonical simulations of isomerization events in two-dimensional seven-atom Lennard-Jones clusters.