[phenixbb] Long Distant Restraints

Bradley Hintze bradley.hintze at duke.edu
Thu Jul 17 12:52:50 PDT 2014


I am wondering if I can define a distant restraint longer that 3A in a
custom restraint file? The conventional way of doing this is to provide :

refinement.geometry_restraints.edits {
  C8_C1=chain C and resid 8 and name C1'
  D10_C1=chain D and resid 10 and name C1'
  bond {
    action = *add
    atom_selection_1 = $C8_C1
    atom_selection_2 = $D10_C1
    distance_ideal = 9.1
    sigma = 0.02
    slack = 0.5

 Obviously this is a distant and not bond restraint. 9.1 exceeds the
allowed length of 3 for a bond. Is there a different type of restraint that
allows longer distances?

Bradley J. Hintze
Duke University
PhD Candidate
Department of Biochemistry
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