On Sun, Jun 16, 2019, Sina wrote:
>Dear amber users,I am trying to simulate a simple molecule with sander
>(PM6).the simulation is going well for at least 50000 steps but then I
>get the following error
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>QMMM: WARNING!
>QMMM: Unable to achieve self consistency to the tolerances specified
>QMMM: No convergence in SCF after 1000 steps.
>QMMM: Job will continue with unconverged SCF. Warning energies
>QMMM: and forces for this step will not be accurate.
>QMMM: E = -0.1798E+05 DeltaE = 0.6058E-01 DeltaP = 0.3829E-01
>QMMM: Smallest DeltaE = 0.1723E-03 DeltaP = 0.1162E-01 Step = 12
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
If this only happens very occasionally, I'd just ignore it.
...dac
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Received on Mon Jun 17 2019 - 05:00:02 PDT
