Hi Eric,
Have you tried Bqequil? I have a set of precompiled executables that I got
from Allesandro Pedretti (deveoper of VEGA). It reads in a PDB file, and
generates charges, somewhat better that Gasteiger I think but I have not
looked at it that much. Let me know if you would like me to email you a
copy.
----- Original Message -----
From: "Eric Hu" <list.eric.gmail.com>
To: <amber.scripps.edu>
Sent: Wednesday, October 18, 2006 3:51 PM
Subject: AMBER: charge models in antechamber
> Hi,
>
> I have compared all the available charge models in antechamber on my
> system. Three of the models cm1, gasteiger and mulliken failed to
> obtain an expected intermolecular hydrogen bond while esp, bcc and cm2
> generate similar geometries and association energies. By looking at
> the charges on heteroatoms such as N and O, I found that the charges
> are most polarized in cm1 between N and O among all charge models and
> it is the opposite case in the gasteiger and mulliken models. I wonder
> if there is any more detailed research so far on this subject. Thanks.
>
> -Eric
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Received on Sun Oct 22 2006 - 06:07:11 PDT
