Assessing the accuracy of metadynamics
Assessing the accuracy of metadynamics
复制标题
DOI：
10.1021/jp045424k
复制
发表时间：
2005-04-14
影响因子：
3.3
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Laio, A;Rodriguez-Fortea, A;Parrinello, M
元动力学是一种强大的技术，它已经成功地被用来探索复杂多原子系统的多维自由能表面，并预测从化学、固体物理到生物物理等不同领域的跃迁机制。本文推导了该方法的精度的显式表达式，并提供了一种选择方法参数以优化其性能的方法。
Metadynamics is a powerful technique that has been successfully exploited to explore the multidimensional free energy surface of complex polyatomic systems and predict transition mechanisms in very different fields, ranging from chemistry and solid-state physics to biophysics. We here derive an explicit expression for the accuracy of the methodology and provide a way to choose the parameters of the method in order to optimize its performance.