ADL: charges

João Serina jserina at uma.pt
Sun Mar 27 03:53:32 PDT 2016


Hello Maria,

although I can't provide you with a textbook describing the theory of the
various charge systems, I have learned that you should use Gasteiger.
However, if I recall properly, Vina will calculate and attribute charges to
atoms on its own regardless of the information from the .pdbqt file in
order to reduce / minimize errors introduced by the operator.

Best regards,
João Serina

2016-03-27 8:20 GMT+01:00 maria timoshik <m.timoshik at yandex.ru>:

> Hello
> I'll appreciate if physic-chemists suggest how to edit charges while
> preparing input file for Vina.
> I should add Kolleman charges and compute Gasteiger's.
> Also, please advise a textbook clearly describing the theory of various
> charged states for ligands (including abovementioned).
>
> with regards, Maria
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