AMBER Archive (2009)

Subject: Re: [AMBER] about divcon

From: Alan (alanwilter_at_gmail.com)
Date: Wed Nov 18 2009 - 11:07:44 CST

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_at_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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-- 
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)
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