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PMF Files (TIP4P/2005)

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posted on 04.03.2021, 15:11 by Aswin Vinod Muthachikavil, Xiaodong Liang, Georgios M. Kontogeorgis, Baoliang Peng

Contains files with data of PMF landscape at different temperatures and pressures. The file names indicate the temperature and pressure of the system.


This folder contains data of TIP4P/2005 water model. The x column indicates the O--H distance (A), the y column contains the O-H-O angles (degrees) and the z column has the PMF values in kT


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

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DTU Chemical Engineering

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