non-competive inhibitor: binding seraching jupyter script (Yeng-Tseng Wang 2023-03-06) (c00jsw00@gmail.com)
molecular docking and gamd simulation for non-competive inhibitor
- install Mambaforge-Linux-x86_64.sh
- mamba install rdkit
- mamba install openbabel
- pip install py3Dmol
- mamba install ambertools
- mamba install -c conda-forge mdtraj
- mamba install -c conda-forge openmm cudatoolkit=11.7
- wget https://ccsb.scripps.edu/download/532/ (MGLTools)
- mamba install -c conda-forge jupyterlab
- git clone https://github.com/QVina/qvina.git and cp qvina-w to xx/mambaforge/bin/
- git clone https://github.com/MiaoLab20/gamd-openmm.git cd gamd-openmm setup.py install cp gamdRunner to xx/mambaforge/bin/