It will use another semi-empirical engine that will be released with
AmberTools 1.3. Regardless, it'll use the same methods (AM1-bcc, etc.) so
will give the same results as both mopac and divcon.
On Wed, Nov 18, 2009 at 12:07 PM, Alan <alanwilter.gmail.com> wrote:
> Thanks Case, I found the manual, but now your answer raised a new doubt: if
> AmberTools 1.3 will not use mopac neither divcon, what it will use so?
>
> Thanks,
>
> Alan
>
> On Wed, Nov 18, 2009 at 16:53, case <case.biomaps.rutgers.edu> wrote:
>
> > On Wed, Nov 18, 2009, Alan wrote:
> > >
> > > I would actually want to know what exactly divcon is and does. I mean,
> > would
> > > it replace mopac when using antechamber? Is it more reliable than
> mopac?
> >
> > First, have you read the divcon manual? Briefly, divcon might be
> attractive
> > if you want to look at very large quantum systems (e.g. whole proteins),
> or
> > if you want to calculate chemical shifts at the semiempirical level.
> >
> > Second, for the purposes of what antechamber needs (AM1 Mulliken charges
> > for minimized geometries of small molecules) divcon and mopac should be
> > completely equivalent. [The next release of AmberTools won't use either
> > mopac or divcon for antechamber.]
> >
> > ...dac
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Alan Wilter Sousa da Silva, D.Sc.
> PDBe group, PiMS project http://www.pims-lims.org/
> EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
> +44 (0)1223 492 583 (office)
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Nov 18 2009 - 11:30:04 PST
