水六聚体：自洽声子与可逆标度与复制交换分子动力学
Water hexamer: Self-consistent phonons versus reversible scaling versus replica exchange molecular dynamics
摘要：
用自洽声子（SCP）方法和可逆标度（RS）方法计算了几种柔性水分子势下水六聚体笼形和棱柱形异构体的经典自由能。这两种方法都增加了旋转校正，以提高使用群集时的准确性。SCP结果与RS结果的比较表明，一个相当宽的温度范围内的SCP近似可以预期得到准确的结果系统的水集群，并补充了以前报道的SCP评估。SCP和RS的结果在这里，最近发表的副本交换分子动力学（REMD）的结果之间的差异带来的REMD和伴随的副本交换路径积分分子动力学结果的收敛性的问题。除了永远存在的幽灵不收敛的结果，几个可能的来源的差异进行了探索的基础上所使用的方法的固有特性。
英文摘要：
Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for several flexible water potentials. Both methods have been augmented with a rotational correction for improved accuracy when working with clusters. Comparison of the SCP results with the RS results suggests a fairly broad temperature range over which the SCP approximation can be expected to give accurate results for systems of water clusters, and complements a previously reported assessment of SCP. Discrepancies between the SCP and RS results presented here, and recently published replica exchange molecular dynamics (REMD) results bring into question the convergence of the REMD and accompanying replica exchange path integral molecular dynamics results. In addition to the ever-present specter of unconverged results, several possible sources for the discrepancy are explored based on inherent characteristics of the methods used.
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