56 files

Hbond List (TIP4P/2005)

posted on 2021-03-04, 15:08 authored by Aswin Vinod MuthachikavilAswin Vinod Muthachikavil, Xiaodong LiangXiaodong 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 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