What exactly does the filter ddg compute? Does it compute the difference in binding energy from the sequence of the given pose to a mutant? What mutant (perhaps poly alanine)?
I ask because it is somehow different from a binding score (complex minus separated chians), but I'm not sure how.
I would like to get the binding energy, but there doesn't seem a way to be a score function that I can filter on and keep the same pose and apply movers to it etc. I have found the InterfaceAnalyzer dG_seperated/dSASAx100 metric to be useful, but I can only get at that though the scorefile that is output at the end of a RosettaScripts protocol. I tried using the translate mover, but it randomly samples possible translations vs. separating the chains. The mover RigidBodyMover that FlexPepDock and InterfaceAnalyzer use to separate the chains isn't in the RosettaScripts mover (yet).
I want to do this in RosettaScripts:
protocols.moves.RigidBodyMover: (0) Translate: Jump (before): RT 0.113101 -0.238836 -0.964451 -0.422069 0.867197 -0.264249 0.899481 0.436951 -0.00272414 -0.322002 -5.38537 -4.66188
protocols.moves.RigidBodyMover: (0) Translate: Jump (after): RT 0.113101 -0.238836 -0.964451 -0.422069 0.867197 -0.264249 0.899481 0.436951 -0.00272414 326.188 -424.372 842.593