Reply To: Adding energies of residues doesnt add up to energy of the entire protein

[Anonymous]

I didn’t read your script, but off the top of my head the problem is likely to be in the hydrogen bonding energies. Check them out specifically.

Rosetta doesn’t store some of the hydrogen bond energies on a per-residue basis unless specifically ordered to do so. Because of how the hydrogen bond set is generated (and the fact that some bond types preclude other bond types), it requires two passes through the set of residues to find the bonds and then store the energies per-residue. So, the code only stores per-structure unless you ask otherwise. I don’t know the python command to alter this; look in the scorefunction EnergyMethodOptions and see if that gets you anywhere.

If this is the cause, you’ll see that the whole-protein energies for the hydrogen bonding terms are nonzero, but all per-residue energies for those terms are 0.

On second thought, a difference of 400 energy units is huge for this issue, so you may have a second issue. Try iterating through the active weights in the scorefunction instead of manually summing terms – maybe you missed a term? You could also have a typo in your weights.