How to Add Parameters for New Atom Types in Autodock

    Autodock is a popular software for molecular docking and virtual screening. It can simulate the interactions between a small molecule (ligand) and a macromolecule (receptor) using a force field and a scoring function. However, sometimes you may encounter an error message like this when you run Autodock:

    autogrid4: ERROR: Unknown receptor type: "X" -- Add parameters for it to the parameter library first!

    This means that Autodock does not recognize the atom type "X" in your receptor file, and you need to add parameters for it to the parameter library first. The parameter library is a file named AD4_parameters.dat that contains the information about the atom types, such as their van der Waals radius, well depth, solvation volume, solvation parameter, and hydrogen bonding properties. In this article, we will show you how to add parameters for new atom types in Autodock step by step.




Autodock Add Parameters For It To The Parameter Library First