gmx_Decomp error

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negin safaee

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May 14, 2022, 5:06:16 AM5/14/22
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Hello, 
I am trying to see my per-residue energy decomposition plot which I had calculate by gmx_mmpbsa before  but when I use this following command, It just show my MMGBSA calculated result and It does not appear per-residue energy decomposition plot. 

gmx_MMPBSA_ana -f _GMXMMPBSA_info

I would be so thankful if you could help me to solve my problem.

Best regards

Negin Safaee

Mario Ernesto

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May 14, 2022, 3:15:34 PM5/14/22
to negin safaee, gmx_MMPBSA
Which input file did you use to run gmx_MMPBSA? Can you send around one of the *.mdout files?

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Mario Sergio Valdes

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May 15, 2022, 2:32:01 PM5/15/22
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To perform the decomposition analysis you must define the decomp namelist in the input file. See this example (https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Decomposition_analysis/) and check this section in the documentation for more information (https://valdes-tresanco-ms.github.io/gmx_MMPBSA/input_file/#decomp-namelist-variables).
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