[phenixbb] Question about restraints

Schubert, Carsten [PRDUS] CSCHUBER at its.jnj.com
Fri Nov 12 06:19:19 PST 2010


I was wondering what the default values for restraints in reel/elbow
represent in terms of 'tightness' for lack of a better word.
I am trying to tighten up the geometry of a badly behaving ligand and
want to avoid over tightening. What is the consensus out there what kind
of ESDs represent a 'loose' 'medium' and 'tight' restraint for bond,
angle, dihedral, planar and chiral restraints.



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