验证热力学系综取样的简单定量试验
Simple quantitative tests to validate sampling from thermodynamic ensembles
摘要：
通常难以定量地确定新的分子模拟算法或软件是否适当地实现了所需热力学系综的采样。我们提出了一些简单的统计分析程序，以允许敏感的确定是否所需的热力学系综是适当的采样。我们证明了这些测试的模型系统和分子动力学模拟在一系列的情况下，包括定容和恒压模拟的效用，并描述了为最终用户设计的测试的实施。
英文摘要：
It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow sensitive determination of whether a de- sired thermodynamic ensemble is properly sampled. We demonstrate the utility of these tests for model systems and for molecular dynamics simulations in a range of situations, includ- ing constant volume and constant pressure simulations, and describe an implementation of the tests designed for end users.
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