DD-SD-ND Distributions (iAMOEBA)

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 iAMOEBA 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下水体系中双供体、单供体及非供体组分的分布数据。本文提及的两种氢键判定标准为PMF=0 kT与PMF=-2 kT，其中PMF即平均力势（Potential of Mean Force）。文件夹内各文件名均标注了计算时采用的温度、压强及氢键判定标准。本文件夹存储iAMOEBA水模型的相关计算数据。本数据集隶属于科研数据集集合“基于平均力势识别液态水中强弱氢键的研究数据”，对应DOI链接为https://doi.org/10.11583/dtu.c.5324957