Decomposition residue contribution plot showing the ligand

[Felipe Montecinos]

Hello everyone,

I am wondering why the ligand shows up in the residue contribution plot copied below. I don't see anything going wrong with the calculations but the fact that it shows up and has such a significant contribution, makes me wonder if there is a problem with simulation/analysis and interpretation.

Is there a way to unselect or exclude the ligand as a contributor, for example, in the "print list"  field?

In the picture below the ligand is the last bar identified by the chain letter "C"

Thanks!

[Felipe Montecinos]

added the picture

thanks

[gmx_MMPBSA]

Unfortunately, it's mandatory to include the ligand in the calculations. If you don't want to show the ligand, you can use the raw data and generate the graph using a library of your preference. It's expected that the ligand will have a high contribution, but as I always say, this kind of calculation is good for performing relative comparisons, and not reporting absolute values. Good to answer questions like which residues have a favorable interaction with the ligand. Which residues have the highest contribution besides the ligand and so on...

[Felipe Montecinos]

Thanks!