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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Received on Fri Nov 02 2012 - 19:30:02 PDT
