I am a beginner in Rosetta. I would like to use match to define a binding site with constraints. But my ligand that I want to define is a metal. So I define my metal in a pdb file as:
HETATM 3835 FE HEM 1 17.140 3.115 15.066 1.00 14.14 FE3+
Then I create the .mol file by using avogrado software and I compile in rosetta by using molfile_to_params.py
But it isnot working. So I compil the demo that rosetta propose and it is ok. Apparently the problem is my ligand because in the .mol file I have only one line.
So my question is: Can I define in match a metal as a ligand?
If not What is the part in rosetta which permit me to insert a binding site with constraints in a scaffold (which defines) and to have a metal as ligand?
thanks a lot