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Unified Approach to Enhanced Sampling
Physical Review X ( IF 12.5 ) Pub Date : 2020-11-17 , DOI: 10.1103/physrevx.10.041034
Michele Invernizzi , Pablo M. Piaggi , Michele Parrinello

The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested toward its solution. These methods are often grouped into two broad families. On the one hand, are methods such as umbrella sampling and metadynamics that build a bias potential based on few order parameters or collective variables. On the other hand, are tempering methods such as replica exchange that combine different thermodynamic ensembles in one single expanded ensemble. We instead adopt a unifying perspective, focusing on the target probability distribution sampled by the different methods. This allows us to introduce a new class of collective-variables-based bias potentials that can be used to sample any of the expanded ensembles normally sampled via replica exchange. We also provide a practical implementation by properly adapting the iterative scheme of the recently developed on-the-fly probability enhanced sampling method [M. Invernizzi and M. Parrinello, J. Phys. Chem. Lett. 11, 2731 (2020)], which was originally introduced for metadynamicslike sampling. The resulting method is very general and can be used to achieve different types of enhanced sampling. It is also reliable and simple to use, since it presents only few and robust external parameters and has a straightforward reweighting scheme. Furthermore, it can be used with any number of parallel replicas. We show the versatility of our approach with applications to multicanonical and multithermal-multibaric simulations, thermodynamic integration, umbrella sampling, and combinations thereof.

中文翻译:

统一的增强采样方法

采样问题是原子模拟的核心,多年来,人们提出了许多不同的增强采样方法来解决该问题。这些方法通常分为两个大类。一方面,诸如伞形采样和元动力学之类的方法可基于少量的阶次参数或集体变量来建立偏倚电位。另一方面,是诸如复本交换之类的调温方法,它们在一个扩展的整体中结合了不同的热力学合奏。相反,我们采用统一的观点,着眼于通过不同方法采样的目标概率分布。这使我们能够引入一类新的基于集体变量的偏置电势,该偏置电势可用于对通常通过副本交换采样的任何扩展合奏进行采样。通过适当地适应最近开发的实时机率增强采样方法[M. Invernizzi和M. Parrinello,J.物理 化学 来吧 11,2731(2020)],它最初被引入用于metadynamicslike采样。所得方法非常通用,可用于实现不同类型的增强采样。它还可靠且易于使用,因为它仅显示少量且可靠的外部参数,并且具有简单的重新加权方案。此外,它可以与任意数量的并行副本一起使用。我们展示了我们的方法的多功能性,并将其应用于多规范和多热多气压模拟,热力学积分,伞状采样及其组合。
更新日期:2020-11-17
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