I'm interested in seeing how the energies output by RosettaDock relate to other docking software, so I want to try to take a set of dimer complex PDBs of which I know the score from the other software, and see what the scores would be if produced in RosettaDock.
It seems I can use the scoring application (score.linuxgccrelease) to calculate the total Rosetta score of the complexes, which is a good start, but the important score for discriminating complexes in RosettaDock seems to be the interface score (I_sc), which doesn't appear to be provided by the scoring application.
Even the prepacking application (docking_prepack_protocol.linuxgccrelease) gives different energy terms, but not I_sc.
Is there a way to calculate I_sc of a complex without doing any docking? Thanks for your help.
David J. Rosenman
Postdoc at University of Delaware