52 files

PMF contour lines (TIP4P/2005)

posted on 04.03.2021, 15:12 by Aswin Vinod Muthachikavil, Xiaodong Liang, Georgios M. Kontogeorgis, Baoliang Peng

PMF Contour lines: Contains files with data of contour lines along PMF=0 kT and PMF = -2 kT. Files are named to indicate the corresponding temperature, pressure and the PMF value. The contour lines are extracted from the corresponding PMF file (mentioned in 1.) using Origin Pro 2019.

This folder contains data of TIP4P/2005 water model. The x column in each file corresponds to O--H distance (A) and y corresponds to O-H-O angle (degrees).

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