This is my first post to the form. I'm a new user to Rosetta.
I am using the ligand_docking application to dock an Fe(III) atom to a protein structure, and am running into difficulty. A few questions:
1. Is ligand_docking appropriate for docking a single atom to a protein molecule?
2. If ligand_docking is appropriate, what is the best way to do it? When I try to use the 1_setup.sh script produced by arls.py to set up a ligand docking run, it complains that I need to have at least 3 atoms in the Mol2 file used to define the ligand (the Fe atom).
Thanks! and all the best,