Hello,
The error in the sqm.out file is:
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
Can I change the number of steps?
Also, on a more general note, when running antechamber, and it works (not
the case with the molecule here), I do not get any mopac files. Is something
wrong withe antechamber?
Thanks,
David
On Mon, Jun 13, 2011 at 9:17 PM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Jun 13, 2011, David Cantu wrote:
> >
> > We are trying to prepare a ligand in antechamber (AmberTools 1.4) and the
> > following error keeps coming up:
> >
> > Error: cannot run "/home/dcantu/amber11/bin/sqm -O -i sqm.in -o sqm.out"
> of
> > bcc() in charge.c properly, exit
>
> You need to look in the sqm.out file for indications of what is going
> wrong.
>
> ...dac
>
>
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Received on Tue Jun 21 2011 - 18:30:03 PDT
