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52 files

Parameters to fit ellipse to contour line (TIP4P/2005)

dataset

posted on 2021-03-04, 15:13 authored by Aswin Vinod Muthachikavil, Xiaodong LiangXiaodong Liang, Georgios M. Kontogeorgis, Baoliang Peng

Contains parameters of the ellipse (as mentioned in the SI appendix of the article) that fits the PMF contour lines (in the contour lines folder). Each file contains the parameter key word followed by its value, separated by white space. the last two entries in the file indicate the accuracy of fit (r² value and the chi² value of the fit).

This file contains the data of 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