On Apr 16, 2012, at 1:08 PM, David A Case wrote:
> 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.
>
> ....dac
For electronic embedding you need a TeraChem version that supports external point charge electric fields. You can try mechanical embedding if this fits your needs. This should work also with earlier versions of TeraChem. Check if following test works:
$AMBERHOME/test/qmmm_EXTERN/QMMM_MD_TeraChem/Run.nma-spcfw-15.hf_sto-3g.MechEm
Be aware that I have not extensively tested mechanical embedding.
If you are using the interface to external QM programs, any feedback is appreciated.
All the best,
Andy
--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Thu Apr 19 2012 - 13:00:03 PDT
