On Fri, Feb 25, 2011, kala wrote:
>
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1518E+07 DeltaE = -0.2626E+01 DeltaP = 0.3996E-01
> QMMM: Smallest DeltaE = -0.2490E-10 DeltaP = 0.5095E-06 Step = 914
Please see Note 6 on p. 84 of the AmberTools Users' Manual.
...dac
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Received on Fri Feb 25 2011 - 09:30:04 PST
