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What are the commands to start AutoGrid 4 and AutoDock 4?

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This FAQ applies to: AutoDock 4

I have downloaded AutoDock 4. How do I start AutoGrid 4 and AutoDock 4 from the command line?

Before You Start AutoDock 4

You need AutoGrid 4 grid maps that have been computed for the receptor you want to dock to.

AutoGrid 4

To run AutoGrid 4, you need:

  • a grid parameter file, or GPF; let's say it is called my_receptor.gpf
  • a receptor file in PDBQT format--the receptor can be a protein, DNA, RNA or other macromolecule.

Once you have these files, type the following at the command line:

     autogrid4 -p my_receptor.gpf -l my_receptor.glg &

AutoGrid 4 uses the following flags:

  • -p specifies the name of the GPF (grid parameter file) that will be read in by AutoGrid 4
  • -l specifies the name of the GLG (grid log file) that will be created by AutoGrid 4

AutoDock 4

Before you can start AutoDock 4, you need:

  • a docking parameter file, or DPF; let's say it is called my_docking.dpf
  • a ligand saved as a PDBQT file
  • optionally, a flexible residues file saved in PDBQT format, holding the atoms in the receptor that will be treated as moving
  • a set of grid maps calculated by AutoGrid 4; this includes:
    • the map files (extension ".map")
    • the grid size file (extension ".xyz")
    • the grid field file (extension ".fld")

Once you have these files, you can type the following at the command line:

     autodock4 -p my_docking.dpf -l my_docking.dlg &

by morris last modified 2007-03-27 09:41

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