On Fri, Aug 13, 2021, Gustaf Olsson wrote:
>This is because MCPB.py did not catch all the carbons, there are in fact no
>parameters for the absolutely last carbon and the bond with iron. With the
>recompiled version allowing 10 bonds, I can get 9/10 then there are missing
>parameters for the last carbon.
Just a note: the only person that really knows what MCPB.py is doing is
Pengfei Li. He answers questions regularly on the list, but is probably on
vacation (or similar) right now, and is not contributing. He will often
answer a bunch of questions at once, as he has the time.
....dac
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Received on Fri Aug 13 2021 - 07:30:02 PDT
