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  1. Docking-4ieh Docking-4ieh Public

    Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3

    Jupyter Notebook 27 7

  2. NAMD-MMPBGBSA NAMD-MMPBGBSA Public

    This script to running NAMD Molecular Dynamics in Google Colab, and free energy calculation using Linear Interaction Energy (LIE), MMPBSA and MMGBSA

    Shell 6 3

  3. HMS HMS Public

    Hydrogen Mass Repartitioning (HMS) using AmberTools, Parmed and GROMACS

    Jupyter Notebook 2

  4. LAMMPS_Google-Colab LAMMPS_Google-Colab Public

    Using LAMMPS Package for Molecular Dynamics and running by using Google Colab

    Jupyter Notebook 2