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导向过渡路径采样。

Steered transition path sampling.

机构信息

James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.

出版信息

J Chem Phys. 2012 Jun 21;136(23):234103. doi: 10.1063/1.4724301.

Abstract

We introduce a path sampling method for obtaining statistical properties of an arbitrary stochastic dynamics. The method works by decomposing a trajectory in time, estimating the probability of satisfying a progress constraint, modifying the dynamics based on that probability, and then reweighting to calculate averages. Because the progress constraint can be formulated in terms of occurrences of events within time intervals, the method is particularly well suited for controlling the sampling of currents of dynamic events. We demonstrate the method for calculating transition probabilities in barrier crossing problems and survival probabilities in strongly diffusive systems with absorbing states, which are difficult to treat by shooting. We discuss the relation of the algorithm to other methods.

摘要

我们介绍了一种路径采样方法,用于获取任意随机动力学的统计性质。该方法通过分解随时间变化的轨迹,估计满足进度约束的概率,根据该概率修改动力学,然后重新加权来计算平均值。由于进度约束可以用时间间隔内事件的发生次数来表示,因此该方法特别适合控制动态事件流的采样。我们展示了该方法在计算跨越势垒的跃迁概率和具有吸收态的强扩散系统中的生存概率方面的应用,这些问题用射击法很难处理。我们还讨论了该算法与其他方法的关系。

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