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Molecular Simulation Volume 47, 2021 - Issue 2-3: DL_POLY 25th Anniversary
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Articles

A neural network interface for DL_POLY and its application to liquid water

Ivan Sukubaa Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, Austria;b Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Bratislava, SlovakiaView further author information
,
Lei Chena Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaView further author information
,
Michael Probsta Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaView further author information
&
Alexander Kaisera Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, AustriaCorrespondence[email protected]
View further author information
Pages 113-118 | Received 25 Jan 2018, Accepted 12 Dec 2018, Published online: 27 Dec 2018

Figures & data

Figure 1. (Colour online) Comparison of two trajectories between nnpairs and the analytical SPC/E model.

Figure 1. (Colour online) Comparison of two trajectories between nnpairs and the analytical SPC/E model.

Figure 2. (Colour online) Radial distribution function between pairs of oxygen atoms for the neural network nnpairs model and the analytical SPC/E water model.

Figure 2. (Colour online) Radial distribution function between pairs of oxygen atoms for the neural network nnpairs model and the analytical SPC/E water model.

Figure 3. (Colour online) Radial distribution function between oxygen and hydrogen atoms for the neural network nnpairs model and the analytical SPC/E water model.

Figure 3. (Colour online) Radial distribution function between oxygen and hydrogen atoms for the neural network nnpairs model and the analytical SPC/E water model.

Figure 4. (Colour online) Velocity autocorrelation function of the H2O centre of mass velocities.

Figure 4. (Colour online) Velocity autocorrelation function of the H2O centre of mass velocities.

Figure 5. (Colour online) Power spectrum obtained from the velocity autocorrelation function of the H2O centre of mass velocities.

Figure 5. (Colour online) Power spectrum obtained from the velocity autocorrelation function of the H2O centre of mass velocities.
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