Minnesota Supercomputing Institute
Tuesday, February 14, 2023
AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
To run Autdock commands (i.e., the CLI) interactively in a Linux environment run the command(s):
module load autodock
autodock4 -p filename
autogrid4 -p filename
To run AutoDock Tools (GUI) interactively in a Linux environment run the command(s):
module load autodock/4.2
The GUI for versions 4.2.6 and later have been migrated to a separate package, mgltools.