Hmm, I don't see the attachments that were in the mail I sent. Is
there some magic to avoid having them stripped?
--Eric
On Mar 18, 2010, at 5:07 PM, Eric Pettersen wrote:
> Hi,
> I cannot get sqm to produce SCF convergence for an ATP derived from
> PDB 1xfa, even with the convergence criteria cranked way down. Is
> it because of the high charge (-4)? Is there anything that can be
> done to get it to converge? I've attached the sqm.in file (with the
> lowered criteria), sqm.out file, and the mol2 file that was fed to
> Antechamber originally. The sqm command line I used was the same as
> antechamber uses: sqm -O -i sqm.in -o sqm.out.
>
> --Eric
>
> Eric Pettersen
> UCSF Computer Graphics Lab
> http://www.cgl.ucsf.edu
>
>
>
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Received on Thu Mar 18 2010 - 17:30:03 PDT
