ADL: error in constants.h

Ruth Huey rhuey at scripps.edu
Thu Apr 9 09:03:36 PDT 2009


The errors you are encountering suggest that possibly you are trying to 
use a receptor file formatted for autogrid3 with autogrid4.

There are significant difference between the 'pdbqs' format for 
autogrid3 and the 'pdbqt' format for autodock4.  For example, autogrid3  
requires chlorine atoms to be renamed 'c'.

A key thing here is to be sure that the atom names in your input 
receptor file conform to the pdb standard which requires that the first 
character of an atom with a two-character-long element is in column 13 
(1-based counting). Thus the name for a magnesium atom must start in 
column 13. A 'M' in column 14 would be unrecognized by autogrid4.  The 
't' part of pdbqt is for the autodock element which is located in column 
78-79.

    Best wishes,
       Ruth


sarah karma wrote:
> again hi. i tried the link but it was useless. again the same error. i tried
> preparing all file over new but autogrid was unable to create rigid.c.map,
> .SA.map, n most of *.map files. i don't have much time to waste on errors.
> plz help!
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