Collective Variables from Local Fluctuations
Collective Variables from Local Fluctuations
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DOI：
10.1021/acs.jpclett.8b00733
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发表时间：
2018-06-07
影响因子：
5.7
通讯作者：
Parrinello, Michele
中科院分区：
文献类型：
--
作者：
Mendels, Dan;Piccini, GiovanniMaria;Parrinello, Michele
我们介绍了一种方法来获得一维集体变量研究很少发生的两个亚稳态之间的高自由能垒分离的过渡。不需要关于过渡期间所遵循的路径的先前信息，甚至不需要近似信息。唯一的要求是知道系统在两个亚稳态时的涨落。有了这些信息，我们使用修改后的Fisher线性判别分析构建了集体变量。这种方法的有用性进行了测试的元自适应模拟两个代表性的系统。第一个是将银碘化物冷冻成超张α相，第二个是研究经典的Diels-Alder反应。在这两种不同的情况下，集体变量非常有效。
We introduce a method to obtain one-dimensional collective variables for studying rarely occurring transitions between two metastable states separated by a high free energy barrier. No previous information, not even approximated, on the path followed during the transition is needed. The only requirement is to know the fluctuations of the system while in the two metastable states. With this information in hand, we build the collective variable using a modified version of Fisher's linear discriminant analysis. The usefulness of this approach is tested on the metadynamics simulation of two representative systems. The first is the freezing of silver iodide into the supertonic alpha-phase, and the second is the study of a classical Diels-Alder reaction. The collective variable works very well in these two diverse cases.