mgltools

The MGLTools software suite was developed in the Sanner lab at the Center for Computational Structural Biology (CCRB) formerly known as the Molecular Graphics Laboratory (MGL) of The Scripps Research Institute for visualization and analysis of molecular structures.

The official web page: https://ccsb.scripps.edu/mgltools/

Typical usage

1) To start AutoDock tools GUI

$ module add mgltools
$ adt

2) To use AutoDock command line tools:

$ module add mgltools
$ prepare_receptor4.py -r input.pdb -o receptor.pdbqt