Hbond List (TIP4P/2005)

Hbond_List: Contains files with list of molecules that are hydrogen bonded to each molecules, when considering the 2 hydrogen bond criteria mentioned in the article (PMF = 0 kT and PMF = -2 kT). Data is available at different temperatures and pressures. Each file name indicates the temperature, pressure and the hydrogen bond cut-off criterion used.This folder contains data for TIP4P/2005 water modelThis item is a part of the collection “Data for scientific article- Potential of mean force based identification of strong and weak hydrogen bonds in liquid water”, https://doi.org/10.11583/dtu.c.5324957

Hbond_List：收录了符合文中所述的两种氢键标准（PMF = 0 kT 和 PMF = -2 kT）下，分子间氢键结合的分子列表文件。数据覆盖了不同温度和压力条件。每个文件名均标注了相应的温度、压力以及所采用的氢键截止标准。本文件夹包含基于TIP4P/2005水模型的氢键数据。该数据集是科学论文《基于平均势能识别液态水中强、弱氢键的势能势研究》的配套数据，论文链接：https://doi.org/10.11583/dtu.c.5324957。