Probably yes.
I think I have finally managed to solve everything and I am awaiting output from QM calculations.
BTW, is there a way to increase the max number of bonds per atom from 8 to 10 except editing atom.h and recompiling? This seems to have solved my problem though I am still curious.
Thank you David, have a fantastic weekend everyone and best regards
> On 13 Aug 2021, at 16:17, David A Case <dacase.chem.rutgers.edu> wrote:
>
> 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 - 08:00:02 PDT
