ADL: Gasteiger charges

Tomek Wlodarski tomek.wlodarski at gmail.com
Sun Jan 13 16:47:41 PST 2008


Dear users,

I was thinking about Gasteiger charges, and I would like to ask you - why
AutoDock uses only PEOE charges? What about pi charges ?
I am thinking about using PETRA online server(
http://www2.ccc.uni-erlangen.de/services/petra/) to compute total charges
(sigma (PEOE) + pi ) for ligand instead of only PEOE charges from AutoDock.
Has anybody use PETRA or other total charges instead of PEOE in docking
especially in AutoDock?
I would be very grateful for any help!
Best,

Tomek Wlodarski


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