The Molecular Graphics Laboratory Forum

A question on Autodock and the number of atom types allowed in the ligand used
for docking. My ligand contains Carbon, Aromatics, Nitrogen, Oxygen, Sulphur,
Hydrogens, and Fluorine atoms. Apparently Autodock allows only 7 atom types.
When I try to run the docking with this particular ligand, I get the following
error message:
autodock3: ERROR: ERROR: 7 atom types declared in "", S_line
"CANOSHF";
maximum allowed is 6.
Change "ATOM_MAPS" in "autocomm.h"

Hi,

I suggest you to use a more recent version of AutoDock, i.e. 4.x, that should address this issue.

Stefano