摘要翻译:
我们导出了偏置函数,使功偏快开关模拟中计算的自由能差的统计误差最小。以粘性流体中的颗粒为例,将最优偏置函数与其它偏置函数进行了比较。我们的分析表明,当主功值和典型功值都以高频采样时,自由能的不确定性最小。
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英文标题:
《Optimum bias for fast-switching free energy calculations》
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作者:
Harald Oberhofer and Christoph Dellago
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最新提交年份:
2007
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分类信息:
一级分类:Physics        物理学
二级分类:Statistical Mechanics        统计力学
分类描述:Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变,热力学,场论,非平衡现象,重整化群和标度,可积模型,湍流
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英文摘要:
  We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compared to other bias functions using a particle pulled through a viscous fluid as an illustrative example. Our analysis indicates that the uncertainty in the free energy is smallest if both dominant and typical work values are sampled with high frequency. 
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PDF链接:
https://arxiv.org/pdf/710.1529