This is the SCF convergence problem. You may change the convergence criteria
see if that helps. Please refer to Note 6 on p. 84 of the AmberTools Users'
Manual for more details.
Make sure your starting geometry is reasonable.
Best
Qiantao
On Tue, Jan 18, 2011 at 4:30 PM, Eric Pettersen <pett.cgl.ucsf.edu> wrote:
> On Jan 18, 2011, at 12:55 PM, Qiantao Wang wrote:
>
>
> > Did you get any error messages?
>
> The end of the sqm.out file that failed is:
>
>
> --------------------------------------------------------------------------------
> RESULTS
>
> --------------------------------------------------------------------------------
>
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1136E+07 DeltaE = -0.9349E+02 DeltaP = 0.3035E+00
> QMMM: Smallest DeltaE = -0.9270E+00 DeltaP = 0.4112E+00 Step = 35
>
> --Eric
>
>
>
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Received on Wed Jan 19 2011 - 12:30:04 PST
