一种平滑收敛和可调的自由能方法
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
摘要：
我们提出了一种方法，用于确定自由能依赖于选定数量的集体变量使用自适应偏置。形式主义提供了一个统一的描述，其中元自洽和典型的抽样作为限制情况。收敛和误差可以严格和容易地控制。可以调整模拟的参数，以便将计算工作仅集中在序参量空间的物理相关区域上。用该算法对丙氨酸二肽自由能图谱进行了重构。
英文摘要：
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting cases. Convergence and errors can be rigorously and easily controlled. The parameters of the simulation can be tuned so as to focus the computational effort only on the physically relevant regions of the order parameter space. The algorithm is tested on the reconstruction of alanine dipeptide free energy landscape.
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