Hi Gustaf,
I received another email from you that it seems your issue has been solved through changing the MAXBONDS setting and recompling LEaP. The ferrocene indeed is a special system. I hope your simulations are running well.
Pengfei
> On Aug 13, 2021, at 9:33 AM, Gustaf Olsson <gustaf.olsson.lnu.se> wrote:
>
> 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 Mon Sep 06 2021 - 16:00:03 PDT
