I need to measure the Rosetta "energy" of a set of conformations taken from the PDB. Before computing the energy I would like to relax the structures while keeping them as close as possible to the experimental structure. I guess I want something like this. Is that protocal available using PyRosseta? Or I should try to "implement it" my self.
I guess I could do something like:
def relaxation(pose, scorefxn): movemap = MoveMap() movemap.set_bb(False) movemap.set_chi(True) relax = FastRelax() relax.constrain_relax_to_native_coords(True) relax.set_scorefxn(scorefxn) relax.set_movemap(movemap) relax.apply(pose) return scorefxn(pose)
But I thing the "Relax With All-Heavy-Atom Constraints" is clever than this.