Dear Amber members,
I am trying to use the "halorg" DFTB parameters in Amber12 in QM/MM simulation.
It seems that this new set of parameter is different from the previous ones, such as mio and bio.
The problem is, there would be MANY warnings in the amber output file, and the potential energy is an "NaN".
Could anyone familiar with DFTB or QMMM give me some suggestions ?
BTW, I have consulted one of the DFTB-developers about the format of the parameters and he said there was nothing wrong with the parameters.
Best Regards!
Cheng-Wen Liu from PKU
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Received on Mon Jan 12 2015 - 18:30:02 PST
