On 6/5/18 12:26 PM, Richard E. Gillilan wrote: > Trying to hold a range of atoms rigid during optimization.
In most cases it's easier and more efficient to do that by simply excluding the atoms from the optimization, by defining select_atoms as per https://salilab.org/modeller/9.20/manual/node23.html
> I get an error message. Can anyone spot what I’m doing wrong here? ... > r1 = rigid_body(self.residue_range('152:A','384:A')) > rsr.rigid_bodies.append(rigid_body(r1))
Sure, you are trying to make a rigid body containing another rigid body, which isn't supported in Modeller. If you want to go the rigid body route the following should work:
r1 = rigid_body(self.residue_range('152:A','384:A')) rsr.rigid_bodies.append(r1)
Ben Webb, Modeller Caretaker