This tutorial shows how to calculate vibrational spectra (infrared spectra and power spectra) from molecular dynamics trajectories.

The theories of calculating vibrational spectra from MD trajectories are from these two papers: DOI: 10.1039/C3CP44302G and DOI: 10.1039/C6CP05849C.

The details of the implementation of MD and vibrational spectra derived from it in MLatom are described in this papper (DOI: 10.1039/D3CP03515H). The tutorial and video were prepared by Yi-Fan Hou—the developer of this feature in MLatom and the first author of the corresponding paper. Please cite it when you use this feature in your publications.

You can check out the video given below and the md2vibr tutorial for more information.