Data Reweighting in Metadynamics Simulations,Journal of Chemical Theory and Computation

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Data Reweighting in Metadynamics Simulations
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-03-19 , DOI: 10.1021/acs.jctc.9b00867
Timo M. Schäfer _{1,

2} , Giovanni Settanni _{1,

3}

Affiliation

The data collected along a metadynamics simulation can be used to recover information about the underlying unbiased system by means of a reweighting procedure. Here, we analyze the behavior of several reweighting techniques in terms of the quality of the reconstruction of the underlying unbiased free energy landscape in the early stages of the simulation and propose a simple reweighting scheme that we relate to the other techniques. We then show that the free energy landscape reconstructed from reweighted data can be more accurate than the negative bias potential depending on the reweighting technique, the stage of the simulation, and the adoption of well-tempered or standard metadynamics. While none of the tested reweighting techniques from the literature provides the most accurate results in all the analyzed situations, the one proposed here, in addition to helping simplifying the reweighting procedure, converges quickly and precisely to the underlying free energy surface in all the considered cases, thus allowing for an efficient use of limited simulation data.

中文翻译：

元动力学模拟中的数据加权

沿着元动力学模拟收集的数据可用于通过重新加权过程来恢复有关基础无偏系统的信息。在此，我们根据仿真初期基本无偏自由能态的重建质量来分析几种重加权技术的行为，并提出了一种与其他技术有关的简单重加权方案。然后，我们表明，根据重新加权技术，模拟阶段以及采用合理的或标准的元动力学方法，从重新加权的数据重建的自由能格局比负偏置电位更准确。虽然文献中没有一种经过测试的加权技术在所有分析情况下都能提供最准确的结果，但这里提出了一种，

更新日期：2020-04-24

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