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18 Mar
2012
18 Mar
'12
9:12 a.m.
On Sun, Mar 18, 2012 at 9:07 AM, Bret Wallace
I have been using the auto.ncs function in phenix, but I haven't really looked to see if they are properly defined myself.
The problem with the default NCS restraints is that they're too strict, and no amount of manual tweaking of atom selections can really overcome this. In this case I'd recommend trying two things: - use torsion NCS restraints (with XYZ weight optimization, probably): ncs.type=torsion, or equivalent menu in the GUI - turn off the restraints on NCS-related B-factors: ncs.b_factor_weight=0 You should probably get the latest nightly build for this. -Nat