Ensing Bernd, De Vivo Marco, Liu Zhiwei, Moore Preston, Klein Michael L
Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, USA.
Acc Chem Res. 2006 Feb;39(2):73-81. doi: 10.1021/ar040198i.
The metadynamics or hills method is a relatively new molecular dynamics technique aimed to enhance the sampling of separated regions in phase space and map out the underlying free energy landscape as a function of a small number of order parameters or collective variables. The high efficiency allows for the application of metadynamics in combination with first principles dynamics methods, in particular with Car-Parrinello molecular dynamics, to study processes in which changes in the electronic structure play a dominant role, such as chemical reactions. The option to choose several independent collective variables is important to tackle complex and concerted transformations that lack an obvious a priori choice for a single reaction coordinate. In this Account, we discuss the role of metadynamics in the search of transition states, local minima, reaction paths, free energy profiles, and reaction coordinates among a growing list of alternative methods.
元动力学或山丘方法是一种相对较新的分子动力学技术，旨在增强相空间中分离区域的采样，并根据少量序参量或集体变量绘制潜在的自由能景观。其高效率使得元动力学能够与第一性原理动力学方法相结合应用，特别是与Car-Parrinello分子动力学相结合，以研究电子结构变化起主导作用的过程，如化学反应。选择几个独立集体变量的选项对于处理复杂且协同的转变非常重要，这些转变缺乏对单个反应坐标的明显先验选择。在本综述中，我们在越来越多的替代方法中讨论了元动力学在寻找过渡态、局部极小值、反应路径、自由能分布和反应坐标方面的作用。
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