DATASET

230k_1bar_hbonds_list_0pmf.csv (15.58 MB)

.CSV

230k_1bar_hbonds_list_-2pmf.csv (13.87 MB)

.CSV

240k_1bar_hbonds_list_0pmf.csv (15.43 MB)

.CSV

240k_1bar_hbonds_list_-2pmf.csv (13.42 MB)

DATASET

250k_1bar_hbonds_list_0pmf.csv (14.12 MB)

DATASET

250k_1bar_hbonds_list_-2pmf.csv (12.11 MB)

DATASET

260k_1bar_hbonds_list_0pmf.csv (13.99 MB)

DATASET

260k_1bar_hbonds_list_-2pmf.csv (11.82 MB)

.CSV

270k_1bar_hbonds_list_0pmf.csv (10.98 MB)

.CSV

270k_1bar_hbonds_list_-2pmf.csv (9.12 MB)

.CSV

280k_1bar_hbonds_list_0pmf.csv (10.93 MB)

DATASET

280k_1bar_hbonds_list_-2pmf.csv (8.92 MB)

DATASET

290k_1bar_hbonds_list_0pmf.csv (9.08 MB)

DATASET

290k_1bar_hbonds_list_-2pmf.csv (7.12 MB)

.CSV

298k__300bar_hbonds_list_-2pmf.csv (6.31 MB)

DATASET

298k_1bar_hbonds_list_0pmf.csv (5.04 MB)

.CSV

298k_1bar_hbonds_list_-2pmf.csv (3.95 MB)

DATASET

298k_100bar_hbonds_list_0pmf.csv (7.92 MB)

DATASET

298k_100bar_hbonds_list_-2pmf.csv (6.29 MB)

DATASET

298k_200bar_hbonds_list_0pmf.csv (7.93 MB)

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57 files

Hbond List (iAMOEBA)

dataset

posted on 2021-03-04, 15:04 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 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