ADL: Atom type for pyridinium

Paul Wilhelm Elsinghorst paul at uni-bonn.de
Tue Jan 29 09:20:23 PST 2008


How should I set up my ligand containing a pyridinium?


I used MOL2 files with MOPAC partial charges but I want to try ADT. What
atom type should I assign to the pyridinium nitrogen? After all, what is
the better way to prepare ligands for use wiht autodock4: MOL2/MOPAC or
PDB/Gasteiger?


Paul


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