7 Apr
2014
7 Apr
'14
1:03 a.m.
On Sun, Apr 6, 2014 at 4:47 PM, Jorge Iulek
I want to test a refinement in which I fix part of my structure (say, residues 1 to 244 in chains C and D, and chains A and B completely) while the rest is to be refined with annealing. ... I thought atoms out of the selection in the output structure (chains A and B + residues 1 to 244 in chains C and D) would keep the same coordinates as they were input. But I see all structure atoms changed coordinates. I also tried to turn off tls and ncs usage, but the picture is the same. What do I miss here, to be able to fix some atoms during refinement?
I think the annealing may only work with the entire model and ignore the atom selection completely. -Nat