57 files

Hbond List (iAMOEBA)

posted on 04.03.2021, 15:04 by Aswin Vinod Muthachikavil, Xiaodong Liang, Georgios M. Kontogeorgis, Baoliang Peng
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 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


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DTU Chemical Engineering