Thanks David and Gustavo for your input!
I tried optimizing the geometry of the molecule on Gamess, and then opening
in Antechamber but still keep getting the same error...
I'll figure out what is wrong with this molecule. It is in a twisted
conformation because it came out of an enzyme's active site from the crystal
structure. We are trying to set up a QMMM simulation.
David
On Wed, Jun 22, 2011 at 8:24 AM, Gustavo Seabra <gustavo.seabra.gmail.com>wrote:
> Hi David,
>
> Even though you *can* change the number of steps, there's little chance
> that increasing it will help. It would be better for you to review your
> input geometry, charge and multiplicity for this specific molecule to try
> and understand exactly what is going wrong with this one.
>
> Cheers,
> Gustavo.
>
> --
> Sent from my iPad.
>
> On 21/06/2011, at 22:16, David Cantu <cantudav.gmail.com> wrote:
>
> > 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 Wed Jun 22 2011 - 09:00:04 PDT
