ADL: Zero-Charge :[] in for charged ligands

Elena Dolghih ldolghih at
Mon Jan 14 06:56:21 PST 2008


I am following the virtual screening tutorial to create my own set of
ligands. So far I have two questions. After I ran script
and got my .pdbq files, I looked at output file. My ligands
have  unprotonated carboxylic group so the charge on them should be -1, but
in file they all have 'zero-charge': []  line. How come?
Since looking at each .pdbq file, all the atoms are assigned charges.  Another
question, where do I get script? I found and pythonsh scripts in

More information about the autodock mailing list