On Sun, Feb 19, 2023, Maciej Spiegel via AMBER wrote:
>I run QM/MM computation but the QM region does not converge at all, and
>Amber keeps throwing errors:
How many atoms are in your QM region? Larger regions increase the chances
of SCF failures.
Try running just enough steps to get to a failure, and look at the
coordinates in the restart file. See if the "checkstructure" action in
cpptraj reports any problems.
...good luck...dac
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Received on Mon Feb 20 2023 - 05:00:03 PST
