ADL: Automated Autodock

Austin B. Yongye ybausty at yahoo.com
Tue Apr 3 12:07:26 PDT 2007


Hi everyone,
I am trying to set up shell scripts to perform
automated dockings of several conformations of one
ligand to a macromolecule. I have a problem specifying
Gasteiger charges to the ligand through the terminal. 
For a test case, I used the antechamber module of
amber7 to convert the pdb file to the mol2 format, and
to compute Gasteiger charges. However, when I compared
the charges from antechamber and adt ligand pdbq
files, they were different.
Please does anyone know how to specify ADT-consistent
Gasteiger charges through the terminal?
Thanks,
Austin-



 
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