[modeller_usage] Specify Angle Restraint

["Brandon Mills" <>]

Hello all,

I am trying to explore a range of different possible angles between two
domains of my protein by adding the following restraint (and modifying
the angle setting each time):

class mymodel(automodel):
   def special_restraints(self, aln):
      rsr = self.restraints
      rsr.add(atom_ids=('O:67', 'CE3:146',
'CA:149'), restraint_parameters=(3, 1, 2, 2, 3, 2, 1, 2.618, 0.010))

However, the results I've been getting are varying by far more than the
standard deviation I've set. The restraint is in the .rsr output file,
and the log files have not generated any insightful warnings or errors.
What modification should I make to more strictly enforce this
restraint? Also, can I get modeller to fail by setting the restraint to
an extreme?

With Thanks,
Brandon Mills


-- 
Brandon Mills
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