ADL: Charges for AutoDock Vina

Gianluca Interlandi gianluca at u.washington.edu
Tue Oct 6 21:59:18 PDT 2020


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

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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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