individual residue score

[Anonymous]

Hi all,

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:

pose.energies().residue_total_energy(residue#)

 

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

[Anonymous]

I think it’s most likely to be the hydrogen bonding terms.  Storing those on a per-residue basis is inefficient because it requires a second traversal.  There is an EnergyMethodOption (default off) to store them per-residue anyway.  

[Anonymous]

I see. Thank you so much

[Author]

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