Is there a motivation for using sqm geometry by default? I do conformer
searches and then use the conformer with the lowest energy. I usually
optimize this final conformer at the MP2/aug-cc-pVTZ level. The difference
in charges that AM1BCC gives with this geometry is significantly different
from when it uses the sqm geometry... I am speaking of charges on moelcules
going from -0.8 with MP2 to -0.5 with sqm geometry.
Any advice on which geometry to use for AM1BCC charges would be appreciated.
Thanks,
Melania
On Sun, Jun 23, 2019 at 1:15 PM Melania T <melaniacompchem.gmail.com> wrote:
> 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 - 12:30:02 PDT
