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Re: [modeller_usage] Imposing rigid body restraint
To : "Richard E. Gillilan" <reg8ATcornell.edu >, modeller_usageATsalilab.org
Subject : Re: [modeller_usage] Imposing rigid body restraint
From : Modeller Caretaker <modeller-careATsalilab.org >
Date : Tue, 5 Jun 2018 15:38:56 -0700
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
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