ADL: Epik charges with Autodock Vina
LeonC at whitefrogstudio.com
Sat Aug 25 07:39:51 PDT 2012
Great. I'm using Epik for its ability to add formal charge and predict
protonation states. Thank you very much.
8/24/12 6:43 PM, sargis wrote:
> JONATHAN LEON CATROW wrote
>> Are charges from Schrodinger's Epick program appropriate for use with
>> Autodock Vina docking?
> I'm not familiar with Schrodinger's Epik program, but since Autodock Vina
> doesn't use partial charges it wouldn't make a difference.
> I've done some computation to compare PyBabel (MGLTools) and Open Bable
> partial charges using AutoDock 4 -
> See also:
More information about the autodock