In the g_mmpbsa method, at the end of the calculation, generally, we introduce two python script (MmPbSaStat.py and MmPbSaDecomp.py) to calculate the final contribution and decomposition. Did anyone modify those scripts to get expected results and avoid all of the other values which are not needed? If did, what is the procedure?
Raghib Ishraq Alvy consider using gmx_MMPBSA tool... you can perform per-residue energy decomposition analysis with a number of implicit solvation models and also get the pdb files with the energy contribution in the b-factor column... hope this helps!
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples/Decomposition_analysis/
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/analyzer/#per-residue-decomposition
See these links:
https://pypi.org/project/gmx-MMPBSA/1.2.0/
https://www.researchgate.net/post/Free-energy-calculation-from-MM-PBSA-tool
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