On Jan 5, 2011, at 7:22 PM, "Andre Serobian" <serobian.a.student.unsw.edu.au> wrote:
> I reran antechamber and the sqm.out file error states:
>
> ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1772E+07 DeltaE = -0.3697E+01 DeltaP = 0.5747E-01
> QMMM: Smallest DeltaE = 0.2632E+00 DeltaP = 0.6418E-01 Step = 99
>
> What does this mean?
Please see Note 6 on p. 84 of the AmberTools Users' Manual. But also check
that your molecular geometry is reasonable, and that all hydrogen atoms
are present. The value for "E" looks quite odd.
...dac
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Received on Thu Jan 06 2011 - 05:00:02 PST
