Re: [AMBER] [Amber20] QM region of QM/MM computations cannot converge

From: David A Case via AMBER <>
Date: Mon, 20 Feb 2023 07:56:22 -0500

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
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