[AMBER] Warning in free energy output file

From: Sayan Poddar via AMBER <amber.ambermd.org>
Date: Wed, 28 Sep 2022 21:17:58 +0530

Dear AMBER developers and Users,

I am trying to calculate the free energy of a glycoprotein-protein complex
using both the PB and GB methods. I haven't received any error or warning
message during initiation and have completed the calculation. However,
there is a warning message printed in the output file.

It is written that

*"WARNING: INCONSISTENCIES EXIST WITHIN INTERNAL POTENTIALTERMS. THE
VALIDITY OF THESE RESULTS ARE HIGHLY QUESTIONABLE"*

So what this warning means? And is there any way to solve it?

Thank you 

-- 
*with regards*
*Sayan Poddar*
*PhD Research Scholar*
*Department of Biosciences and Biomedical Engineering*
*Indian Institute of Technology Indore*
*India*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 28 2022 - 09:00:03 PDT
Custom Search