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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Received on Wed Nov 18 2009 - 09:00:02 PST
