using dft Frequencies outpup to prepare ligand parameters for MD
Just Got Here
3:58:24 AM PST - Tue, Dec 25th 2018
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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