Re: [modeller_usage] Imposing rigid body restraint

[Modeller Caretaker <modeller-care@ucsf.edu>]

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
--
modeller-care@ucsf.edu             https://salilab.org/modeller/
Modeller mail list: https://salilab.org/mailman/listinfo/modeller_usage