Hi Gustavo,
This is my guess. I have built small molecules, different types with MCPB.py. I think you should put all your ligands in one file an all your metals in other. That should work fine. If you are using antechamber use option -dr no to avoid antechamber stop. Fe needs not be treat as Fe and then when mol file is generated change to FE in order to allow MCPB.py read your inputs.
Hope this helps
Best
Cesar Mendoza
The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
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Received on Wed Jan 29 2020 - 12:30:03 PST
