LAMMPS tutorials for both beginners and advanced users

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force field parameters, statistic anasysis of structures, trajectories and mechanisms and output of the visualization files.

The "29 Sep 2021 - Update 3" repo was cloned and the reaxFF-CHON-2019 potential has been incorporated in this repo, since the force field is not available in LAMMPS and its implementation required some changes to the energy and force descriptions.

Jupyter notebooks used for retraining the ReaxFF force field for the inorganic compound LiF.

Database used for retraining the ReaxFF force field for the inorganic compound LiF.

Simulações do projeto de iniciação científica em simulações termodinâmicas em estruturas nanomoleculares