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提出了用于分子动力学模拟后处理氢键网络图的感知算法。对从头算分子动力学(CPMD)模拟的轨迹文件进行统计分析,得到了水溶液中醋酸单分子水合体系的局域结构特征信息。由径向分布函数得到定义氢键的上限,运用图论方法分析了溶液结构中水合团簇大小和简单氢键环结构及头环分布,其中六元环的突出含量与从头算稳定性分析一致。
Proposed a post-processing algorithm for molecular dynamics simulation of hydrogen bond network graph. Based on the statistical analysis of the trace files simulated by ab initio molecular dynamics (CPMD), the local structure information of acetic acid monomolecular hydration system in aqueous solution was obtained. The upper limit of the hydrogen bond is defined by the radial distribution function. The size of the hydrated cluster and the structure of the hydrogen bond ring and the distribution of the head ring in the solution structure are analyzed by graph theory. The salient content of the six-membered ring is consistent with the ab initio stability analysis .