ADL: Charges for AutoDock Vina

Gianluca Interlandi gianluca at u.washington.edu
Tue Oct 6 22:33:49 PDT 2020


Sorry, I need to correct. My receptor does not have charges from the 
CHARMM force field. The charges were generated automatically by ADT and 
they are Gasteiger charges. Is it OK to use Gasteiger charges for both 
receptor and ligand or should I use Kollman charges for the receptor for 
AutoDock Vina?

Thanks,

      Gianluca

On Tue, 6 Oct 2020, Gianluca Interlandi wrote:

> What charges shall I use for receptor and ligand in AutoDock Vina? Is it ok 
> to keep the charges that I already have for the receptor (generated from the 
> CHARMM force field) and Gasteiger charges for ligand? Or, do I have to use 
> Gasteiger charges for both, receptor and ligand?
>
> Thanks!
>
>     Gianluca
>
> -----------------------------------------------------
> Gianluca Interlandi, PhD gianluca at u.washington.edu
>                    +1 (206) 685 4435
>                    http://gianluca.today/
>
> Research Assistant Professor at the Department of Bioengineering
> at the University of Washington, Seattle WA U.S.A.
> -----------------------------------------------------
>
>
> ________________________________________________
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>
>

-----------------------------------------------------
Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435
                     http://gianluca.today/

Research Assistant Professor at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
-----------------------------------------------------




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