Hbond List (iAMOEBA)

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 iAMOEBA 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.5324957Hbond_List：包含多份数据文件，每份文件均收录了满足文章提及的两项氢键判定标准（平均力势（Potential of Mean Force，PMF）=0 kT与PMF=-2 kT）的、两两间形成氢键的分子列表。该数据集涵盖不同温度与压强条件下的相关数据，所有文件名均明确标注了其所对应的温度、压强以及所采用的氢键截断判定标准。本文件夹存储的是iAMOEBA水模型的配套数据。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」，相关数据集的DOI链接为：https://doi.org/10.11583/dtu.c.5324957