ADL: autogrid4: ERROR: Too many "map" keywords (15); the "ligand_types" command declares only 14 atom types

venkat azbvenkat at gmail.com
Sun Apr 12 04:14:47 PDT 2020


Dear Sir,
I am trying to perform Autodock  for 120 ligands with single receptor  in
Centos 7 (MGLTOOLS 1.5.7 <https://ccsb.scripps.edu/download/292/>),
following commands I used in terminal to generate *gpf *file

* pythonsh
/home/subbu/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_gpf4.py
-d ../trterpene_pdb/
-r plpro.pdbqt -p npts="40,40,40" -p gridcenter="-19.198,53.911,-34.169" -o
grid.gpf*
end: all_types =  C HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC
HD OAC HD OAC HD OAC OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAA C HD OAC
HD OAA C NA Zn OA N SA HDA C HD OAC HD OAC HD OAC HD OAA C HD OAC HD OAC HD
OAC HD OAA C OAC HD OAC HD OAC HD OACC HD OAC HD OAC HD OAC HD OAC HD OAC
NA OA N SA HDC OAC OAC HD OAHD SA C OA NA C HD OAC HD OAC HD OAC HD OAC HD
OAC HD OAC HD OAC HD OAC HD OAA C OA N SA HDC HD OAC HD OAA C HD OACC HD
OAA C Cl OA N SA HDC HD OAC HD OAC HD OAC HD OAHD SA C OA NC OAC HD OAC HD
OAC HD OAC HD OACC HD OAC HD OAA C OAC HD OAC HD OAC HD OAC HD OAC HD OAC
HD OAC HD OAC HD OAA C HD OAC HD OAA C HD OAC HD OAC HD OAC HD OAC HD OAC
HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAC HD OAA C HD
OAHD C OA BrC OAA C HD OAC HD OAA C HD OAC HD OAC HD OAC HD OAA C HD OAC HD
OAC HD OAA C HD OAC HD OACC HD OACC HD OAC OAA C HD OAA C HD OAC HD OAC HD
OAC HD OA

I tried to run autogrid4

 *autogrid4 -p grid.gpf -l grid.glg*
autogrid4: WARNING:  Unrecognized keyword in grid parameter file.
autogrid4: WARNING:  Unrecognized keyword in grid parameter file.
*autogrid4: ERROR:  Too many "map" keywords (15);  the "ligand_types"
command declares only 14 atom types.*
Remove a "map" keyword from the GPF.

*some how i **understood** many repeating  same type **atom-type**, to *
*handle** situation and **preceded** further kindly requesting your *
*guidance. *
Herewith I attached the grid.gpf file for your reference.

Thank you very much

Yours Sincerely,
*S.VENKATESH  *
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