On Wed, Sep 02, 2020, Esposito Carmen wrote:
>
>pythonsh prepare_ligand4.py -l file.mol2 -C -o file.pdbqt
>
>However, I noticed that when doing the format conversion carbon atoms
>with the atom type CA (in the mol2) are transformed into calcium atoms
>(Ca, in the pdbqt file).
I don't have an answer, but will note that prepare_ligand4.py is an
autodock script, not an Amber one. You may have better luck contacting
the AutoDock folks. I'll just note that the "pdbqt" files look a little
like PDB files, but are very non-standard, and seem to be using the
element columns for something quite different. I suspect that these
files may only be useful inside the AutoDock environment.
(Of course, someone on this list may also be able to help.)
....dac
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Received on Thu Sep 03 2020 - 14:00:02 PDT
