自由能景观的计算：直方图重加权Metadaptics方法
Calculation of free energy landscapes: A Histogram Reweighted Metadynamics approach
摘要：
我们提出了一种计算自由能景观的有效方法。我们的方法涉及到一个历史依赖的偏置电位，这是一个网格上进行评估。相应的自由能景观构造通过直方图重新加权过程的后验。由于偏置电位的存在，它也可以用于加速罕见事件。此外，计算的自由能景观不限于集体变量的实际选择，原则上可以扩展到感兴趣的辅助变量，而无需进一步的数值工作。几个例子的适用性。我们提出的数值结果丙氨酸二肽和蛋氨酸脑啡肽的显式解决方案来说明我们的方法。此外，我们推导出一个经验公式，允许预测的计算成本相比，我们的方法是由无量纲表示验证的普通元自洽变量。
英文摘要：
We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram reweighting procedure a posteriori. Due to the presence of the bias potential, it can be also used to accelerate rare events. In addition, the calculated free energy landscape is not restricted to the actual choice of collective variables and can in principle be extended to auxiliary variables of interest without further numerical effort. The applicability is shown for several examples. We present numerical results for the alanine dipeptide and the Met-Enkephalin in explicit solution to illustrate our approach. Furthermore we derive an empirical formula that allows the prediction of the computational cost for the ordinary metadynamics variant in comparison to our approach which is validated by a dimensionless representation.
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