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 - 02:00:02 PST
