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首页> 外文期刊>The Journal of Chemical Physics >Integrated tempering enhanced sampling method as the infinite switching limit of simulated tempering
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Integrated tempering enhanced sampling method as the infinite switching limit of simulated tempering

机译：集成的回火增强抽样方法作为模拟回火的无限切换极限

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摘要

A fast and accurate sampling method is in high demand, in order to bridge the large gaps between molecular dynamic simulations and experimental observations. Recently, an integrated tempering enhanced sampling (ITS) method has been proposed and successfully applied to various biophysical examples, significantly accelerating conformational sampling. The mathematical validation for its effectiveness has not been elucidated yet. Here we show that the integrated tempering enhanced sampling method can be viewed as a reformulation of the infinite switching limit of the simulated tempering method over a mixed potential. Moreover, we demonstrate that the efficiency of simulated tempering molecular dynamics improves as the frequency of switching between the temperatures is increased, based on the large deviation principle of empirical distributions. Our theory provides the theoretical justification of the advantage of ITS. Finally, we illustrate the utility of the infinite switching simulated tempering method through several numerical examples. Published by AIP Publishing.
机译：快速和准确的采样方法需求量很大，以便在分子动态模拟和实验观察之间弥合大的间隙。最近，已经提出了一种集成的回火增强抽样（其）方法并成功地应用于各种生物物理示例，显着加速了构象采样。其有效性的数学验证尚未得到阐明。在这里，我们表明，集成的回火增强抽样方法可以被视为模拟回火法在混合电位上的无限切换极限的重新装配。此外，我们证明了基于经验分布的大偏差原理，模拟回火分子动力学的效率提高了随温度之间的切换频率。我们的理论提供了对其优势的理论典范。最后，我们通过几个数值示例说明了无限切换模拟回火方法的效用。通过AIP发布发布。

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