Re: AMBER: Antechamber formal charges with Gasteiger method

From: Scott Brozell <>
Date: Sat, 4 Aug 2007 12:42:43 -0700


On Fri, 3 Aug 2007, David A. Case wrote:

> On Thu, Aug 02, 2007, Scott Brozell wrote:
> >
> > antechamber still ignores the net charge for the Gasteiger charge method.
> Is there any real reason why we support Gasteiger charges in the first place?

Yes, here are five:
Gasteiger charges are still used (maybe even popular) in
the docking community,
by some (many) criteria they are not the best charges but
there will exist some applications where they
are good or good enough because much of computational chemistry
is still just fortuitous cancellation of error,
regardless of their merit Gasteiger charges
can be created quickly,
reproducibility of past scientific studies,
backward compatibility.


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Received on Sun Aug 05 2007 - 06:08:12 PDT
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