I've taken a look at the pdb and the structure is sound.... Now I'm trying to compute the charges for the anionic fullerene cage to see if the problem is related to the metal ion inside
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________________________________
Da: David A Case<mailto:david.case.rutgers.edu>
Inviato: ý14/ý09/ý2016 15:39
A: AMBER Mailing List<mailto:amber.ambermd.org>
Oggetto: Re: [AMBER] Fullerene RESP charges derivation
On Tue, Sep 13, 2016, Fabio Bologna wrote:
>
> I've computed the ESP charges for an endohedral metallofullerene (
> GdC82) using Gaussian09 and the following input line:
>
> 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"?
This sounds likely. But be sure to visualize the pdb file you are sending
to Amber, to make sure that it looks OK.
....dac
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Received on Wed Sep 14 2016 - 07:30:02 PDT
