| 3:58:24 AM PST - Tue, Dec 25th 2018 |
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I would like to know if there is a way to use a pre-existing dft freq output to create topology of a molecule for md.
I assume I can do QM for the segment but it really isn't any point for it, would the prepare module create the parameters metal - organic molecules using dft or semiempirical ?
thanks
L
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