Hi Marawan,
To get IR spectra, I believe all you need is the time dependence of the
dipole moment. I don't know enough about the AMBER/Gaussian interface to
say whether or not this is possible, but it doesn't seem unlikely. I
believe SQM already supports this at present, although minimal basis set
methods (*i.e.* nearly all semiempirical methods) tend not to be accurate
in this regard.
What you are describing for QM/SQM sounds like an ONIOM type calculation. I
think the answer will depend strongly on how you want the two regions to
interact. Also, Gaussian may already be able to do that kind of simulation
internally, without needing AMBER. You might want to search through the
Gaussian manual or look on a different forum.
Regards,
Brian
On Fri, Nov 2, 2012 at 10:07 PM, marawan hussain
<marawanhussain.yahoo.com>wrote:
> Dear AMBER users,
> I'm asking if it's possible to calculate the IR spectra of small molecules
> immersed in a water box to calculate the IR vibrational spectra employing
> the AMBER-Gaussian QM/MM inetrface. The molecule is the QM part which is
> handled by Gaussian, the water box is handled by AMBER at the MM level.
>
> I'm also asking if the inetrface can be used to do QM/SQM for example
> Gaussian(B3LYP)/AMBER(DFTB) dynamics.
>
> Regards
> Marawan
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>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
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Proteomics Room 308
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Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
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Received on Sat Nov 03 2012 - 10:30:02 PDT
