估计罕见事件动力学里程碑中的第一个冲击点分布
Ru Wang1, Hao Wang1, Wenjian Liu1
1Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, P. R. China.
Journal of chemical theory and computation
|September 11, 2023
概括
新的里程碑测量方法 (LPT-M和BI-M) 准确地近似了罕见事件动力学计算的第一个撞击点分布,比传统方法提高了平均第一个穿越时间的准确性.
科学领域:
- 计算化学计算化学
- 统计力学 统计力学
- 化学动力学 化学动力学
背景情况:
- 里程碑测量是一种计算方法,用于计算罕见事件动力学.
- 里程碑的准确性依赖于短轨迹的初始分布.
- 真正的初始分布,第一个冲击点分布 (FHPD),缺乏一般的分析解决方案.
研究的目的:
- 开发准确和高效的算法,用于在平衡系统中近似FHPD.
- 为了提高 Milestoning 中平均首次通行时间 (MFPT) 计算的准确性.
- 为现有的里程碑测量方法提供具有成本效益的替代方案.
主要方法:
- 引入了局部通道时间加权里程碑 (LPT-M) 和贝叶斯推理里程碑 (BI-M).
- 方法通过从博尔茨曼分布中取样的权重轨迹来近似FHPD.
- 为非平衡静止FHPD开发了一种代校正算法.
主要成果:
- 与经典的里程碑测量 (CM) 相比,LPT-M和BI-M都显著提高了MFPT的准确性.
- BI-M涵盖了Hamiltonian动态的定向里程碑.
- 随着里程碑的增加,LPT-M在计算成本和稳定性方面提供了优势.
结论:
- LPT-M和BI-M为FHPD提供了准确和高效的近似值.
- 开发的方法提高了罕见事件动力学计算的可靠性.
- 代校正算法提供了一个比精确里程碑测试 (ExM) 更便宜的准确MFPT路径.
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