Quasi-classical molecular dynamics (also known as quasi-classical trajectories (QCT)) accounts for the zero-point energy (ZPE) in contrast to classical dynamics and is very popular in studying chemical reactions (see, e.g., works by Houk et al. in PNAS 2012, 109, 12860 and J. Am. Chem. Soc. 2023, 145, 14446). In this tutorial, we show how to perform such simulations with the newly released MLatom 3.5.0 on an example reproducing the above PNAS paper. 

The implementation details are given in the following work (please cite it alongside other required citations when using this feature):

Yi-Fan Hou, Lina Zhang, Quanhao Zhang, Fuchun Ge, Pavlo O. Dral. Physics-informed active learning for accelerating quantum chemical simulations. arXiv 2024, DOI: 10.48550/arXiv.2404.11811.

Contributed to this release: Yi-Fan Hou.