Getting autodock vina to work in MacOS 11 Big Sur

autodockvina_steps.sh

## NOTE: I wouldn't run this script by itself. 


# install vina 
tar xzvf autodock_vina_1_1_2_mac_64bit.tar.gz
cd autodock_vina_1_1_2_mac_catalina_64bit
./installer.sh
mv bin/vina /usr/local/bin

# test 
vina 

# install mgltools into your environment of choice (mine's called "docking")
conda install -c bioconda mgltools

# check to see if in packages for that env. 
ll ~/anaconda3/pkgs/mgltools-1.5.7-h527b516_1/MGLToolsPckgs

# prepare data 
python2 ~/anaconda3/pkgs/mgltools-1.5.7-h527b516_1/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_receptor4.py -r rec.pdb -o rec.pdbqt
python2 ~/anaconda3/pkgs/mgltools-1.5.7-h527b516_1/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_ligand4.py -l lig.pdb -o lig.pdbqt

vina  --ligand lig.pdbqt --receptor rec.pdbqt --size_x 40.00 --size_y 40.00 --size_z 40.00 --center_x 17 --center_y 17 --center_z 3