I'd like to decompose the energy in one body energy terms (for each residue) and pairwise energy terms for residue-residue interactions.
I tried to check if I could decompose these terms and sum them up to retrieve the score returned by the scoring function.
The problem is that I try 3 different ways of computing the energy, and I get 3 different numbers.
Could someone please tell me what's wrong ?
Here is my code: