全球免费能源景观作为一个顺利加入当地地图的集合
Global free energy landscapes as a smoothly joined collection of local maps
摘要：
增强的采样技术已经成为计算化学和物理学中的一个重要工具，它们被应用于对发生在传统模拟无法访问的时间尺度上的激活过程进行采样。尽管他们的普及，这是众所周知的，他们有限制，阻碍他们的应用程序复杂的问题。核心问题在于需要使用少量的集体变量（CV）来描述系统。所选CV未正确描述的任何慢速自由度都将影响采样效率。然而，配置空间的探索也受到阻碍，包括不相关的变量来描述所研究的激活过程。本文介绍了自适应地形景观加速采样（ATLAS），一种新的偏置方法，能够与许多CV。ATLAS的根本思想是应用分治策略，将高维CV空间划分为盆地，每个盆地由自动确定的低维变量集描述。一个良好的脾气元自洽般的偏见被构造为这些局部变量的函数。与盆相关联的指示器函数打开和关闭局部偏置，以便在低维CV空间的集合上执行采样，这些低维CV空间被平滑地组合以生成有效的高维偏置。无偏玻尔兹曼分布恢复通过重新称重，使构象和热力学性质的评价直接。当模拟发现新的（Meta）稳定状态时，可以迭代地更新局部盆地中的自由能景观的分解。
英文摘要：
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, it is well known that they have constraints that hinder their applications to complex problems. The core issue lies in the need to describe the system using a small number of collective variables (CVs). Any slow degree of freedom that is not properly described by the chosen CVs will hinder sampling efficiency. However, exploration of configuration space is also hampered by including variables that are not relevant to describe the activated process under study. This paper presents the Adaptive Topography of Landscape for Accelerated Sampling (ATLAS), a new biasing method capable of working with many CVs. The root idea of ATLAS is to apply a divide-and-conquer strategy where the high-dimensional CVs space is divided into basins, each of which is described by an automatically-determined, low-dimensional set of variables. A well-tempered metadynamics-like bias is constructed as a function of these local variables. Indicator functions associated with the basins switch on and off the local biases, so that the sampling is performed on a collection of low-dimensional CV spaces, that are smoothly combined to generate an effectively high-dimensional bias. The unbiased Boltzmann distribution is recovered through reweighing, making the evaluation of conformational and thermodynamic properties straightforward. The decomposition of the free-energy landscape in local basins can be updated iteratively as the simulation discovers new (meta)stable states.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
