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Direct and Highly Efficient Estimation of the Entropy through the Canonical Ensemble Average of Acceptance Ratios

机译:通过接受率的典范集合平均值直接和高效地估计熵

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摘要

The evaluation of entropy is an important topic in relation to the direction of spontaneous change.A variety of methods for the calculation of the entropy and free energy have been proposed.However,the calculation of the entropy through computer simulation has posed difficulties because the entropy is not a mechanical property but a statistical property.The difficulties are related to large fluctuations attendant upon the averages of the Boltzmann factors.
机译:熵的评估是与自发变化方向有关的重要课题。提出了多种熵和自由能的计算方法。但是,由于计算机的熵的计算,存在一定的难度。困难不是机械性质而是统计性质。困难与玻尔兹曼因子平均值伴随的大波动有关。

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