DD-SD-ND Distribution (TIP4P/2005)

DD-SD-ND- List (Contains data of the distribution of double, single and non donor fractions in water at different temperatures and pressures. Results are available for both the hydrogen bond criteria mentioned in the article (PMF = 0 kT and PMF = -2 kT). Each file name in the folder indicates the temperature, pressure and the hydrogen bond criteria used in the calculation.)This folder contains the data for TIP4P/2005 water model.This 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

DD-SD-ND-列表（包含不同温度与压强条件下水中双供体、单供体及非供体组分的分布数据。针对本文提及的两种氢键判据——平均力势（Potential of Mean Force, PMF）分别为0 kT与-2 kT——均可得到对应计算结果。该文件夹内的每个文件名均标注了本次计算所采用的温度、压强及氢键判据。）本文件夹包含TIP4P/2005水模型的相关数据。本数据集隶属于《基于平均力势识别液态水中强、弱氢键的科研论文配套数据集》集合，数据集DOI链接：https://doi.org/10.11583/dtu.c.5324957