Re: [phenixbb] selectively remove bond length restraints on atoms

On Thu, Mar 15, 2012 at 8:20 AM, Maxime Cuypers wrote:

What is the best way to selectively remove bond length restraints on some selected atoms for phenix.refine?

This isn't a perfect solution, but I recently added an option to change the weight on selected geometry restraints: refinement.geometry_restraints.edits { scale_restraints { atom_selection = chain A and resseq 1000 and name MG scale = 0.0 apply_to = *bond } } The intended purpose was actually to increase the geometry weight on problematic regions of the structure, but the reverse should be possible. Note however that this will effectively cancel out *all* bond restraints for the selection, not a specific linkage. -Nat