Thanks!
This is very vexing. I strongly vote for the default to be the supplied
structure.
Thanks,
Melania
On Sun, Jun 23, 2019 at 9:06 AM David Case <david.case.rutgers.edu> wrote:
> On Sat, Jun 22, 2019, Melania T wrote:
> >
> >When I provide a structure for Antechamber, and then it creates charges
> >using am1bcc, sqm is run, and it outputs a structure as well (and the
> >structure is different from the one I provided).
> >
> >Are the AM1 mulliken charges being created based on the electronic density
> >of the structure I provided antechamber, or the "optimized" structure that
> >sqm insists on outputting?
>
> It uses the optimized structure by default. You can set maxcyc=0 to
> avoid the minimization, and use the input geometry instead: see note 7 in
> Section 15.2 of the Amber 2019 Reference Manaul.
>
> ....dac
>
>
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Received on Sun Jun 23 2019 - 10:30:02 PDT
