thanks Jason,
I will follow the RESP charge,
siteted JPC 1993, 97, 10269
On Mon, Feb 11, 2013 at 4:31 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Mon, Feb 11, 2013 at 5:31 AM, Subrata Paul <paul.subrata34.gmail.com
> >wrote:
>
> > Dear
> > D. A. Case,
> >
> > The charges for ACE and NME are given in the JACS 117:5179, 1995.
> > so, Is making NMA molecule by sequencing ACE and NME create any problem ?
> >
> > and again, from Dr. FyD, reply
> > he said that , sequencing ACE and NME is not suitable for NMA.
>
>
> > please suggest.
> >
>
> 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.
>
> Good luck,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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>
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
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Received on Mon Feb 11 2013 - 08:00:02 PST
