Hi Jacopo,
What is atom 26? Not all atoms are parametrized with dispersion parameters.
Gustavo Seabra
On Fri Nov 16 2012 06:51:09 Jacopo Sgrignani said:
>
> Dear All
> I'm running a QM/MM (QM=DFTB, dispersion parameters and 3rd order "PA"
> corrections) simulation to study an enzymatic reaction, (in particular
> a proton transfer reaction).
> However during the calculation I get this error :" WARNING: a
> parameter is 0.0 for atom 26"
> could anybody explain me the meaning of the warning?
> Are there some ways to avoid it?
> Thanks a lot
>
> Jacopo
>
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Received on Fri Nov 16 2012 - 03:00:03 PST
