A new prediction method will be written that calls the primarydock application using a generated config file containing DYNAMIC parameters as introduced for #314. The method will then generate a pepteditor script to run the updated CTNRG command from #315 and obtaining binding energies for the four G-protein alpha subunits. These will be written to the dock results JSON file.
The "coupled" method and its associated scripts will be deleted from the repository.
The PREDICTION.md readme file will be updated to refer to the new optimized method.
A new prediction method will be written that calls the
primarydockapplication using a generated config file containingDYNAMICparameters as introduced for #314. The method will then generate apepteditorscript to run the updatedCTNRGcommand from #315 and obtaining binding energies for the four G-protein alpha subunits. These will be written to the dock results JSON file.The "coupled" method and its associated scripts will be deleted from the repository.
The
PREDICTION.mdreadme file will be updated to refer to the new optimized method.