Placing the calculated unfolded state energy #284
MuhammadAttaElhamouly
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These documentations using_ncaas_protein_peptide_interface_design and unfolded_state_energy_calculator stating the same directory
scoring/score_functions/unfolded/unfolded_state_residue_energies_mm_std
, to place the calculated unfolded state energy.I have done that, but because I need to use the Ref2015 energy function, it seems that the Unfolded energy is not calculated, unfolded_state_residue_energies_mm_std file isn't recalled to calculate. The Unfolded energy is one fixed value for all output.
I used the option
-unfolded_energies_file inputs/unfolded_mm_std
to be able to use it.How to apply the unfolded energy for the NCAA only, not for the whole output, and how I can precisely use the Ref2015 energy function along with the unfolded state energy? Also, do I need to reweight the energy function due to this use, and if I need to do so, which weights I can use?
Note: Unfolded weight is different and ranging -0.9 to 1 according to different weights.
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