ADL: WARNING Non-integral total charge
efunit at yahoo.it
Thu Mar 6 08:14:38 PST 2008
the warning means that the sums of the partial charges of the atoms of your
ligand is not zero or an integer number as expected. The partial charges are in
the 11th column of your pdbqt file. To correct this problem, check the correct
assignment of the Gasteiger charges. In particular check that your ligand have
all the correct hydrogens as expected (also the non-polar), assign the charges
(with ADT Edit/Charges/Compute Gasteiger), then you can check the correctness of
the assignment with the menu "Edit/Charges/Check total on residues", and then
merge the non-polar hydrogens.
If the problem persists you can calculate the charges using the PETRA server at
http://www2.chemie.uni-erlangen.de/software/petra/intro.phtml and edit manually
the pdbqt file.
mmooney05 at qub.ac.uk wrote:
> Hi all,
> When I launch autodock4 from the command line I get the following
> autodock4: ***WARNING! Non-integral total charge (-0.15e) on ligand!***
> What is the significance of this warning and how can I fix the problem? I
> would be most grateful for any suggesetions regarding this issue, as I saw
> it on the mailing list, but no solutions were provided.
> Many Thanx,
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