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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jun 23 2019 - 06:30:04 PDT
