论文标题
路径的元动力学
Metadynamics of paths
论文作者
论文摘要
我们提出了一种通过轨迹空间中有偏分子动力学模拟采样反应途径的方法。我们表明，增强采样技术的使用可以对多种反应途径进行不受约束的探索。时间相关函数是通过单个轨迹的重新加权平均值方便地计算的，并且无需额外的成本访问动力学率。这些能力被说明，分析了模型潜力和NH $ _3 $的水的雨伞倒置。该算法允许并行实现，并承诺将成为研究罕见事件的强大工具。
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time correlation functions are conveniently computed via reweighted averages along a single trajectory and kinetic rates are accessed at no additional cost. These abilities are illustrated analyzing a model potential and the umbrella inversion of NH$_3$ in water. The algorithm allows a parallel implementation and promises to be a powerful tool for the study of rare events.
