Hi Eric,
Can't find your input files.
>From what you described, I would guess that your failed calculations may
have odd number of electrons (i.e. open shell). The PM3 or AM1 methods in
SQM cannot deal with such situation. Did you get any error messages?
Qiantao
On Tue, Jan 18, 2011 at 2:54 PM, Eric Pettersen <pett.cgl.ucsf.edu> wrote:
> Hi,
> I find that sqm (with default params) works on ANP (RCSB Protein
> Data
> Bank - Ligand Summary) from 2ews if the phosphate moiety is protonated
> but fails with the unprotonated form (with the appropriate difference
> in formal charge of course). The coordinates are otherwise
> identical. I've attached the antechamber and sqm input files in the
> hope that someone with sqm knowhow will investigate...
>
> --Eric
>
> protonated (works):
>
>
>
> unprotonated (fails):
>
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Received on Tue Jan 18 2011 - 13:00:07 PST
