Re: [AMBER] Antechamber Error

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Wed, 22 Jun 2011 10:24:45 -0300

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 - 06:30:04 PDT