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tar -xzvf MGLTools-1.5.7.tar.gz cd MGLTools-1.5.7 ./install.sh
: Software crashes can sometimes be caused by the installation path containing spaces or non-English characters. To avoid this, reinstall the programs into a simpler directory, such as C:\AutoDock or C:\MGLTools .
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Just like the protein, the ligand must be saved in the .pdbqt format via the Ligand > Input > Open menu. Phase C: Setting the Grid Box
conda install -c conda-forge mgltools
Always set your working directory to a local folder (like your Documents or Desktop) using File > Preferences > Set within ADT before initializing a project. Next Steps: Preparing for Your First Docking Run
Open the menu and select Process > Macromolecule > Set Rigid Body (or similar depending on your version), and define your ligand. Save your Docking Parameter File (DPF). You can now run the simulation using the AutoDock executable through your command line or terminal. Part 4: System Requirements and Troubleshooting tar -xzvf MGLTools-1
: AutoDockTools requires the X11 window system. macOS does not include this by default, so you must install XQuartz , an open-source version. You can download it from the official website at www.xquartz.org . After installing XQuartz, you may need to log out and back in.
AutoDockTools is bundled inside a software package known as , which also includes the Python Molecular Viewer (PMV) and Vision. Here are the steps to get the software up and running on your machine: 1. Access the Official Repository Just like the protein, the ligand must be saved in the
Specify which bonds in your ligand are rotatable to allow the software to conformationally search for the best binding pose. Phase 2: Generating Grid Maps
