[phenixbb] Metal Coordination and symmetry operation
Alex Theodossis
alex.theodossis at monash.edu
Thu Oct 18 22:40:57 PDT 2012
Hi Pavel and Bryan,
thanks for the info. With it I was able to correctly define the
symmetry-related links as per this example:
refinement.geometry_restraints.edits {
bond {
action = *add
atom_selection_1 = name ZN and chain C and resname ZN and resseq 1
atom_selection_2 = name NE2 and chain A and resname HIS and altid A
and resseq 39
symmetry_operation = -x+1,y+1/2,-z+1/2
distance_ideal = 2.030000
sigma = 0.050
}
Unfortunately, this didn't have the desired result. Instead, the addition
of riding hydrogens fixed the problem.
Cheers,
Alex
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