Re: [AMBER] Using DFTB parameters (Halorg) in Amber12

From: Gustavo Seabra <>
Date: Tue, 13 Jan 2015 08:58:07 -0300

The format of the parameter files is the same, and they should work fine. I suppose the problem you are seeing may be more related to the system itself than the parameters.

Gustavo Seabra

> Em 12/01/2015, à(s) 23:15, 柳成文 <> escreveu:
> 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 Tue Jan 13 2015 - 04:00:08 PST
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