The peptide corrections are not turned on by default on the QM part of
sander, from which sqm - or whatever it's name be - is derived. I'm
not sure about what happened with mopac.
Having said that, this may be a good moment to consider turning this
correction on by default in all QM calculations where it is available.
(I seem to recall discussing this with Ross and Adrian a while ago,
but we never got as far as making the actual change, don't remember
why.) Would anyone object that change?
Cheers,
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7450 Ext. 5021
Sent from Recife, Pernambuco, Brazil
On Tue, Dec 15, 2009 at 10:48 PM, Andreas Goetz <agoetz.sdsc.edu> wrote:
> Hi,
>
> At present the peptide correction for semiempirical methods is not
> switched on by antechamber when generating AM1-BCC charges with sqm. As
> far as I can see it used to be switched on with mopac. Shouldn't this be
> changed?
>
> All the best,
> Andy
>
> --
> Dr. Andreas W. Goetz
> San Diego Supercomputer Center
> Tel : +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web : www.awgoetz.de
>
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Received on Wed Dec 16 2009 - 19:00:02 PST
