DATASET

298k_500bar_hbonds_list_0pmf.csv (8.03 MB)

DATASET

298k_500bar_hbonds_list_-2pmf.csv (6.75 MB)

DATASET

298k_600bar_hbonds_list_0pmf.csv (8 MB)

DATASET

298k_600bar_hbonds_list_-2pmf.csv (6.68 MB)

DATASET

298k_700bar_hbonds_list_0pmf.csv (8.01 MB)

DATASET

298k_700bar_hbonds_list_-2pmf.csv (6.7 MB)

DATASET

298k_800bar_hbonds_list_0pmf.csv (7.98 MB)

DATASET

298k_800bar_hbonds_list_-2pmf.csv (6.72 MB)

DATASET

298k_900bar_hbonds_list_0pmf.csv (8.02 MB)

DATASET

298k_900bar_hbonds_list_-2pmf.csv (6.63 MB)

DATASET

298k_1000bar_hbonds_list_0pmf.csv (8 MB)

DATASET

298k_1000bar_hbonds_list_-2pmf.csv (6.72 MB)

DATASET

300k_1bar_hbonds_list_0pmf.csv (5.06 MB)

DATASET

300k_1bar_hbonds_list_-2pmf.csv (4.27 MB)

DATASET

310k_1bar_hbonds_list_0pmf.csv (5.05 MB)

DATASET

310k_1bar_hbonds_list_-2pmf.csv (4.18 MB)

DATASET

320k_1bar_hbonds_list_0pmf.csv (5.03 MB)

DATASET

320k_1bar_hbonds_list_-2pmf.csv (4.15 MB)

DATASET

330k_1bar_hbonds_list_0pmf.csv (5 MB)

DATASET

330k_1bar_hbonds_list_-2pmf.csv (4.06 MB)

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56 files

Hbond List (TIP4P/2005)

dataset

posted on 2021-03-04, 15:08 authored by Aswin 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