Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen, Mingsen Deng
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Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects
In this study, we have trained a deep learning (DL) potential for water using training datasets obtained from the DPLibrary (https://dplibrary.deepmd.net/). Subsequently, we conducted classical mol...
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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