Transition path sampling: throwing ropes over mountains in the dark
Transition path sampling: throwing ropes over mountains in the dark
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DOI：
10.1088/0953-8984/12/8a/316
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发表时间：
2000-02-28
影响因子：
2.7
通讯作者：
Chandler, D
中科院分区：
文献类型：
--
作者：
Bolhuis, PG;Dellago, C;Chandler, D
了解复杂系统中发生的罕见转变，例如溶液中的化学反应，提出了寻找和分析在复杂势能面上从一个吸引域移动到另一个吸引域的轨迹的问题。我们开发了一种系统的方法，使用计算机模拟来结束这些轨迹，而无需对过渡态有先入为主的了解。该方法遵循从一个新的统计力学和热力学的轨迹，并已被证明与几个应用程序。
Understanding rare transitions occurring in complex systems, for instance chemical reactions in solution, poses the problem of finding and analysing the trajectories that move from one basin of attraction to another on a complicated potential energy surface. We have developed a systematic approach for Ending these trajectories using computer simulations without preconceived knowledge of transition states. The approach follows from a novel statistical mechanics and thermodynamics of trajectories and has been demonstrated with several applications.