结合元自适应和集成回火采样
Combining Metadynamics and Integrated Tempering Sampling
摘要：
稀有事件的模拟是原子模拟的关键问题之一。为了解决这个问题，人们提出了许多方法。在这里，我们结合了两个这样的方法元数据和集成回火采样。在元自洽中，精心选择的集体变量的波动被放大，而在综合回火采样中，系统被推到近似均匀的能量间隔，并允许在一次运行中探索一系列温度。我们描述了我们的ap-proach，并将其应用到两个原型系统的SN 2化学反应和冻结的二氧化硅。元自相关和综合回火取样的结合导致了一种强大的方法。特别是在二氧化硅的情况下，我们已经测量到超过一个数量级的加速度。
英文摘要：
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In metadynamics the fluctuations of a carefully chosen collective variable are amplified, while in integrated tempering sampling the system is pushed to visit an approximately uniform interval of energies and allows exploring a range of temperatures in a single run. We describe our ap-proach and apply it to the two prototypical systems a SN2 chemical reaction and to the freezing of silica. The combination of metadynamics and integrated tempering sampling leads to a powerful method. In par-ticular in the case of silica we have measured more than one order of magnitude acceleration.
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