I just have a question about the individual AA score. So I am trying to compare the total score (with proper weighted scoreterms) and the individual AA score.
For the total score I used:
scorefxn = get_fa_scorefxn()
score = scorefxn(pose)
To get the weighted indicidual AA score I used:
I was able to get individual energy for each residue. I assumed that the sum of the individual AA energy should be the same as the total score. But I was wrong, it came out to be different. For example:
The total score of one of the structure was -203.09, but the sum of the individual AA energies was 53.78.
I have no idea why they are different. Can anyone give any advise or explaination?
Thank you so much