The European Physical Journal B ( IF 1.6 ) Pub Date : 2021-09-23 , DOI: 10.1140/epjb/s10051-021-00154-3 Peter G. Bolhuis 1 , Z. Faidon Brotzakis 2 , Michele Vendruscolo 2
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Abstract
The maximum caliber approach implements the maximum entropy principle for trajectories by maximizing a path entropy under external constraints. The maximum caliber approach can be applied to a diverse set of equilibrium and non-equilibrium problems concerning the properties of trajectories connecting different states of a system. In this review, we recapitulate the basic concepts of the maximum entropy principle and of its maximum caliber implementation for path ensembles, and review recent applications of this approach. In particular, we describe how we recently used this approach to introduce a framework, called here the continuum path ensemble maximum caliber (CoPE-MaxCal) method, to impose kinetic constraints in molecular simulations, for instance to include experimental information about transition rates. Such incorporation of dynamical information can ameliorate inaccuracies of empirical force fields, and lead to improved mechanistic insights. We conclude by offering an outlook for future research.
Graphic Abstract
中文翻译：
连续路径集合的最大口径方法
摘要
最大口径方法通过在外部约束下最大化路径熵来实现轨迹的最大熵原理。最大口径方法可以应用于一系列不同的平衡和非平衡问题，这些问题涉及连接系统不同状态的轨迹的属性。在这篇综述中，我们概括了最大熵原理的基本概念及其路径集成的最大口径实现，并回顾了这种方法的最新应用。特别是，我们描述了我们最近如何使用这种方法来引入一个框架，这里称为连续路径集合最大口径 (CoPE-MaxCal) 方法，以在分子模拟中施加动力学约束，例如包括有关跃迁率的实验信息。这种动态信息的结合可以改善经验力场的不准确性，并导致改进的机械洞察力。最后，我们对未来的研究提出展望。
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