Hi Gustavo
atom 26 is the hydrogen that is transferred in the reaction than it
change its atom type during the reaction.
When the simulation starts it is in the OH group of a serine but after
the reaction it is bound to one N atom of an histidine residue.
Jacopo
2012/11/16, Gustavo Seabra <gustavo.seabra.gmail.com>:
> 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 - 03:30:03 PST
