Hi Luca,
I typically create a file called restraints.eff containing something like
refinement {
geometry_restraints.edits {
bond {
atom_selection_1 = (chain 'A' and (resid 101 and (name SG )))
atom_selection_2 = (chain 'A' and (resid 102 and (name SG )))
distance_ideal = 2.03
sigma = 0.1
slack = 0
}
}
}
and simply load this file via Phenix GUI. I am not sure if that is
what Phenix developers recommend. I would be curious to know, too.
Best wishes,
Tomas
On Tue, Mar 7, 2023 at 10:44 AM Luca Pellegrini
How can I freeze a set of atoms in phenix.real_space_refine? I've got an arginine side chain that is consistently misplaced during refinement, and I’d like to restrain its movement. I notice that refinement.geometry_restraints.edits.scale_restraints is not available anymore, is there another way?
Thanks, Luca
Luca Pellegrini, PhD Department of Biochemistry University of Cambridge Cambridge CB2 1GA UK
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]