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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Received on Mon Mar 04 2024 - 06:30:02 PST
