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Date: Fri, 12 Jul 2002 16:06:21 -0300
Sender: Robert Flight <l72k6@unb.ca>
From: Robert Flight <l72k6@unb.ca>
To: Computational Chemistry List <chemistry@ccl.net>
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Subject: Number of Atom Types allowed by Autodock
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Fellow CCLers,

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"
autodock3: Aborting...

autodock3: Unsuccessful Completion.

I found two "autocomm.h" files, and also another called autocomm.h-extra-maps, 
however changing the contents of the autocomm.h files did not correct the 
problem.  My questions are:
1- Can autodock support more than 6 different atom types per ligand
2- Am I going to have to recompile Autodock in order to be able to use ligands 
with more than 6 atom types.

I will post the answers to the board.

Thank you in advance.

Robert

********************************
Robert Flight
Masters Student
Department of Chemistry
University of New Brunswick
Fredericton, NB  Canada  E3B 6E2
e-mail: L72K6@unb.ca
********************************