前向通量采样模拟中的自动优化接口放置
Automatic, optimized interface placement in forward flux sampling simulations
摘要：
前向通量采样（FFS）提供了一种方便和有效的方法来模拟平衡或非平衡系统中的罕见事件。FFS通过相空间中的一系列界面将系统从初始状态棘轮到最终状态。FFS的效率敏感地依赖于界面的位置。我们提出了两种替代方法，用于将接口自动和自适应地放置在其最佳位置，在飞行中作为FFS模拟的进展，而无需先验知识或用户干预。这些方法允许FFS模拟通过在推进概率较低的地方放置更多的接口来有效地推进通过相空间中的瓶颈。该方法被证明是一个单粒子的测试问题和汤川颗粒的结晶。通过消除手动界面放置的需要，我们的方法既方便了FFS模拟的设置，又提高了它们的性能，特别是对于涉及通过相空间的复杂轨迹的罕见事件，具有许多瓶颈。
英文摘要：
Forward flux sampling (FFS) provides a convenient and efficient way to simulate rare events in equilibrium or non-equilibrium systems. FFS ratchets the system from an initial state to a final state via a series of interfaces in phase space. The efficiency of FFS depends sensitively on the positions of the interfaces. We present two alternative methods for placing interfaces automatically and adaptively in their optimal locations, on-the-fly as an FFS simulation progresses, without prior knowledge or user intervention. These methods allow the FFS simulation to advance efficiently through bottlenecks in phase space by placing more interfaces where the probability of advancement is lower. The methods are demonstrated both for a single-particle test problem and for the crystallization of Yukawa particles. By removing the need for manual interface placement, our methods both facilitate the setting up of FFS simulations and improve their performance, especially for rare events which involve complex trajectories through phase space, with many bottlenecks.
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