You do not need to minimize in nab.
Just read the structure, and compute the normal modes without the
minimization step.
Now, I am not sure how nab reports the imaginary frequency modes, but it
should be easy to check.
adrian
On 2/9/17 1:00 PM, The Cromicus Productions wrote:
> Hi everyone,
>
> I'm performing some non-equilibrium simulations and would like
> to obtain the instantaneous normal modes (diagonalizing the dynamical matrix
> at different configurations). Any idea of how to do this?
> Using normal mode analysis (as in nab) is out of question because
> that pulls my configuration into the equilibrium during the minimization.
> Since now thanks for any clue you may provide me.
>
> Regards,
>
> Sebastian
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Feb 09 2017 - 10:30:03 PST
