[phenixbb] fix part of structure during refinement
iulek at uepg.br
Sun Apr 6 16:47:40 PDT 2014
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.
From the manual and
have in my parameter file:
strategy = *individual_sites individual_sites_real_space rigid_body \
individual_adp group_adp tls *occupancies group_anomalous
individual = ( chain C and resseq 245:259 ) or ( chain D and
resseq 245:259 )
torsion_angles = None
rigid_body = None
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?
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