论文标题
复制交换过渡接口采样和前进通量采样的实用指南
Practical guide to replica exchange transition interface sampling and forward flux sampling
论文作者
论文摘要
路径采样方法已成为探索所谓的罕见事件的机制和动态的宝贵工具，这些事件的特征是亚稳态状态之间通过相当大的自由能屏障隔开的过渡。但是，它们的实际应用，特别是对更复杂的分子系统，并不是完全琐碎的。为了关注复制交换过渡界面采样（RETIS）和正向通量采样（FFS），我们讨论了一系列分析工具，可用于评估此类模拟的质量和收敛性，这对于获得可靠的结果至关重要。逐步评估的基本思想被举例说明了几种具有不同复杂性的系统中成核的研究，从而为RETIS和FFS模拟的批判性评估提供了一般指南。
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexity, providing a general guide for the critical assessment of RETIS and FFS simulations.
