Dear Fabio,
You could use PyRED at RED Server Dev.
http://q4md-forcefieldtools.org/REDServer-Development
the algorithm for chemical equivalencing does handle such type of structure
regards, Francois
Quoting Fabio Bologna <fabio.bologna2.studio.unibo.it>:
> Dear AMBER developers and users,
>
>
> I've computed the ESP charges for an endohedral metallofullerene (
> GdC82) using Gaussian09 and the following input line:
>
> PBEPBE/gen pseudo=read pop=(MK,readradii) iop(6/33=2) iop(6/42=6)
> SCF=Tight
> I've used the 6-31G* basis set for the carbon atoms and the
> effective core potential CEP-121G for the gadolinium atom. While the
> calculation has been successful, when I've tried to derive RESP
> charges using Antechamber with the following command:
>
> antechamber -fi gout -fo prepi -i name.log -o name.prepi -c resp
>
> I've received the error message:
>
>
> Info: the number of the path atoms exceeds MAXPATHATOMNUM(xxx) for
> atom [0], extend the size and reallocate the memory automatically.
>
>
> The message then continued to reappear no-stop, with the xxx number
> always growing and the atom number always 0. Does anyone know the
> reason for this behavior? Could it be that the structure of the
> carbon cage confuses the program because it doesn't have "a start
> and an end"?
>
>
> Thank you in advance for your precious time.
>
>
> Fabio Bologna, University of Bologna, Italy.
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Tue Sep 20 2016 - 02:30:02 PDT
