On Sun, Feb 15, 2009 at 12:58 PM, Francesco Pietra wrote:
>
> I came across an internet unofficial announcement of charmm software
> having been linked to gamess-us software for executing md-mm. If true,
> i guess it was a move from the charmm side as gamess-us is free
> software (which i am installing for resp charges).
What do you mean by md-mm? If what you are looking for is just being
able to do QM/MM MD, where the QM part is calculated by an external QM
program, we've had this in Amber for a while now, through the PUPIL
interface.
> Question: is any similar plan from the amber side? I suspect that dftb
> will not be enough, as far as md-mm is concerned, although all that
> glitters may not always be gold.
I don't really understand what you mean about DFTB here... It is not
an interface with an external program: The DFTB implementation is all
inside Amber, just as any other QM method available there.
Gustavo.
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Received on Mon Feb 16 2009 - 01:12:36 PST
