reaxff

There are 6 repositories under reaxff topic.

  • lammpstutorials/lammpstutorials.github.io

    LAMMPS tutorials for both beginners and advanced users

    1074719

  • dadaoqiuzhi/RMD_Digging

    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.

    Language:MATLAB37229

  • chaithanyak4796/lammps-chai

    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.

    Language:C++5100

  • paolodeangelis/Enhancing_ReaxFF

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

    Language:Jupyter Notebook5100

  • paolodeangelis/Enhancing_ReaxFF_DFT_database

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

    Language:Jupyter Notebook4100

  • caefleury/pibiti-simulacoes

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

    Language:Python0160