Re: [AMBER] AMBER12 QM/MM: is d-orbital code going to be parallelized?

From: David A Case <>
Date: Mon, 16 Apr 2012 13:08:54 -0400

On Mon, Apr 16, 2012, filip fratev wrote:

> I'd like to extend the question. According to
> the Amber 12 manual it is possible to perform QM/MM using TeraChem software
> (Cuda software). However, developers of the TeraChem ensured me that this not
> possible at the moment and probably will be possible in June.

What happens when you try such calculations? In particular, do the TeraChem
test calculations work? (See, e.g. amber12/test/qmmm_EXTERN/QMMM_MD_TeraChem).

> Thus, which programs are available at the
> moment for QM/MM calculations?

Please see Section 3.7 of the Amber12 Reference Manual.


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Received on Mon Apr 16 2012 - 10:30:03 PDT
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