ADL: How can we declare more then 8 maps in AutoDock?
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 ---
This error message is confusing because it was never properly updated
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
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