This repository contains the files to perform NA-MD simulations in the extended tight-binding (xTB) framework for Si nanocrystals (NCs) of different sizes and a 2D graphitic carbon nitride monolayer.
More details on how to run the code are brought in Libra CompChemCyberTraining repository. Detailed explanations about installation and running the CP2K inputs can be found in here.
Note: To uncompress some of the tar files that contain the coordinates and have been split you can do this in the folders:
cat *.tar.bz2.part* > file.tar.gz.joined
tar xvf file.tar.gz.joined