On Mon, Nov 14, 2011, Crystal.CHIA-YU Ku wrote:
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.6139E+06 DeltaE = 0.1467E-10 DeltaP = 0.1322E-07
> QMMM: Smallest DeltaE = 0.1023E-11 DeltaP = 0.7705E-07 Step = 853
Looks like it got close. Please see Note 6 on p.88 of the AmberTools Users'
Manual.
...good luck...dac
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Received on Mon Nov 14 2011 - 14:30:03 PST
