Quoting Jason Swails <jason.swails.gmail.com>:
> Francois provided a suggestion. If you are that worried about the charge
> definition of NMA, then you might as well rederive charges for the whole
> molecule. The existing residues had charges derived as capping residues
> (as Francois pointed out). What this means is that the charges of ACE and
> NME were constrained to give the appropriate charges to the amino acid
> residues. Since these constraints would not be present in the charge
> derivation of a pure NMA molecule, you could probably get a better RESP fit
> by refitting charges.
Yes exactly...
Checking the frequencies for NMA can also help finding the real minium/minima.
Once again see in R.E.DD.B. for this particular case...
regards, Francois
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Received on Tue Feb 12 2013 - 01:30:03 PST
