Hi All,
This is my first attempt to parametrize a 4 coordinated complex with Zinc by using MCPBY.py tool. I have tried but it seems there are some issues. I was wondering if someone have used contra ions *like Cl-, F- or Br-) as part of the coordination sphere, and how you threat this on the setup.in, as ion_mol2files or naa_mol2files?.
Best wishes
Cesar
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Received on Mon Jan 20 2020 - 07:00:02 PST
