On Wed, Jul 24, 2013, devawati dutta wrote:
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
> QMMM: E = -0.1466E+07 DeltaE = 0.1137E-09 DeltaP = 0.3786E-13
> QMMM: Smallest DeltaE = 0.1137E-09 DeltaP = 0.3189E-07 Step = 3"
Please see Note 6 in Section 5.2 of the AmberTools Manual.
...regards....dac
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Received on Wed Jul 24 2013 - 07:30:03 PDT
