ADL: How can we declare more then 8 maps in AutoDock?

Ruth Huey rhuey at scripps.edu
Wed Mar 19 11:18:29 PDT 2008


Constantin Goremykin wrote:
> Good day!
>
> We received the following results in AutoGrid:
> in the AutoGrid's resulting file .glg there are following lines:  
>
> ./scripts/autogrid4: ERROR:  Too many "map" keywords (9);  the "types" command declares only 8 maps.
> Remove a "map" keyword from the GPF.
>
>
> ./scripts/autogrid4: ERROR:  Unsuccessful completion.
>
> We need more then 8 maps because there are 10 atom types in our .pdbqt files of ligand and receptor.
> How can we declare more then 8 maps?
> ________________________________________________
> --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---
>
>   
Hi,

This error message is confusing because it was never properly updated 
for AutoGrid4. 

It should read instead:

ERROR:  Too many "map" keywords (9);  the "*ligand_types*" command declares only 8 maps.
Remove a "map" keyword from the GPF.

The error message indicates that that the number of atom types you have listed for ligand_types does not match the number of maps you are asking AutoGrid4 to calculate.

For example, in this gpf excerpt, the keyword 'ligand_types is followed by 6 types and there are 6 lines starting 
with the 'map' keyword: [Note that 'elecmap' and 'desolmap' are calculated in addition to the atom type maps]
_______________________________________________________________________________________________________________________

ligand_types A C HD N NA OA         # ligand atom type
...
map hsg1.A.map                   # atom-specific affinity map
map hsg1.C.map                   # atom-specific affinity map
map hsg1.HD.map                  # atom-specific affinity map
map hsg1.N.map                   # atom-specific affinity map
map hsg1.NA.map                  # atom-specific affinity map
map hsg1.OA.map                  # atom-specific affinity map
elecmap hsg1_sm.e.map               # electrostatic potential map
dsolvmap hsg1_sm.d.map              # desolvation potential map


    Ruth





More information about the autodock mailing list