Robert,
Based on your results, I probably wouldn't be concerned about it. Although
the DIHED numbers aren't zero, they are pretty close to zero, so I wouldn't
tend to be too worried about that result.
-Bill
On Mon, Mar 4, 2024 at 8:08 AM Robert Palmere via AMBER <amber.ambermd.org>
wrote:
> Hello,
>
> I am running MM-GBSA calculations on a tetrameric protein using
> MMPBSA.py.MPI.
>
> However, I am given the following warning within the
> “FINAL_RESULTS_MMPBSA.dat” file: “WARNING: INCONSISTENCIES EXIST WITHIN
> INTERNAL POTENTIAL TERMS. THE VALIDITY OF THESE RESULTS ARE HIGHLY
> QUESTIONABLE.”
>
> Reading some previous posts (http://archive.ambermd.org/201707/0041.html)
> it was explained that bonded interactions must completely cancel out, but I
> noticed that is not the case only for the “DIHED” component in my
> “FINAL_RESULTS_MMPBSA.dat” file.
>
> It was suggested that this warning can be ignored for the “DIHED"
> component according to this post:
> http://archive.ambermd.org/201401/0010.html.
>
> Can I safely ignore this warning as it is only my “DIHED" component which
> is non-zero or is there some action I need to take in “tleap” to ensure
> that this cancels out to 0.0000?
>
> I have attached the “FINAL_RESULTS_MMPBSA.dat” to this email for review.
>
> Thank you.
>
> Best,
>
> Robert
>
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>
--
Bill Miller III
Assistant Professor of Chemistry
Truman State University
417-549-0952
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Received on Mon Mar 04 2024 - 10:00:03 PST
