Re: [AMBER] Interpreting QM MMPBSA results

From: David A Case <>
Date: Mon, 18 Feb 2019 08:09:00 -0500

On Tue, Feb 12, 2019, Sundar wrote:

>Following is my input file for QM-MM-GBSA calculations.
>The DELTA Total in the output file is "nan".
>MM-GBSA works fine though. The error is only when I try QM.

Look at the outputs for the individual frames. Check for things like
SCF convergence problems. If this only happens on some frames, you may
need to filter out those manually.


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Received on Mon Feb 18 2019 - 05:30:04 PST
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