Re: [IMP-users] Suffle before sampling: fixed parts
To: Altair Hernández <>, Help and discussion for users of IMP <>
Subject: Re: [IMP-users] Suffle before sampling: fixed parts
From: Ben Webb <>
Date: Wed, 4 Nov 2020 15:58:58 -0800
On 11/4/20 6:01 AM, Altair Hernández wrote:
I am trying to sample a PDB with different restraints. I would like to
shuffle only some molecules, in order to have some of them in a fixed
position (the coordinates should not change after sampling). I define
these rigid particles as rigid bodies before shuffling
A rigid body is not fixed in space - it is merely constrained to move
rigidly. But excluded_rigid_bodies should prevent shuffle_configuration
from modifying those rigid bodies. My guess is that your
'fixed_particles' isn't really a list of RigidBody objects and so isn't
matching anything. I can't say for sure though without seeing a complete
working script.
Ben
--
https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle