rhuey at scripps.edu
Thu Jan 31 09:26:39 PST 2008
Probably you have run into this problem because the atom type SA was
missing from the ligand_types entry in the grid parameter file you used
for the autogrid4 calculation and/or from the ligand_types entry in the
docking parameter file you used for the autodock4 calculation.
Unfortunately, there is currently a bug in ADT which affects the setup
of input files for dockings involving flexible sidechains in the
If there are some atom types in ligand which are not also in the
atom types of the flexible sidechains and if the ligand is specified
(Docking->Ligand->) before the flexible residues file
(Docking->Macromolecule->), potentially these types may be missing from
I am currently working on this issue but have not yet discovered a
Meanwhile, you should check the completeness of the 'ligand_types' and
'maps' in the input dpf files.
Florenci V. Gonzalez wrote:
> Hello all,
> when I launch the docking it stops because it cannot find
> the "Enzyme_rigid.SA.map" file.
> I do not know why it does not create that file if the SA is an atom type.
> Can anyone help me on this?
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