Dear Amber users!
Dealing with the preparation of the protein-ligand system, often I could
observe errors in the Antechamber parametrization related to the NET charge
of the ligand.
How could I determine precisely what the NET charge of the ligand based on
its atomic coordinates (e.g. providing PDB contained all atoms of the
ligand as the input) ?
Many thanks for advance
Enrico
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Received on Wed Feb 15 2023 - 08:30:02 PST
