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AlphaBetaTest / cing

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Dihedral angle violation issues for the PHE/TYR rings #259

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. Look at CHI2 of:
http://nmr.cmbi.ru.nl/NRG-CING/data/kw/2kwb/2kwb.cing/2kwb/HTML/Molecule/A/PHE13
3

269 A   133 PHE chi2    CA  CB  CG  CD1 60.00   100.00  72.30   0.1972  2   14.35   44.17   144.10  
violMax: 144.10
violSd: 44.17

There is no real violation but report shows 144 violation.

Original issue reported on code.google.com by jurge...@gmail.com on 24 Sep 2010 at 11:06

GoogleCodeExporter commented 9 years ago 
Model 6 is the first one that needs to be swapped.

Original comment by jurge...@gmail.com on 24 Sep 2010 at 11:39

GoogleCodeExporter commented 9 years ago 
Fixed in revision 848 by big fat hack in classes.py/DihedralRestraint

Original comment by jurge...@gmail.com on 25 Sep 2010 at 7:41