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52 files

DD-SD-ND Distributions (iAMOEBA)

dataset

posted on 2021-03-04, 14:58 authored by Aswin Vinod Muthachikavil, Xiaodong LiangXiaodong Liang, Georgios M. Kontogeorgis, Baoliang Peng

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