[cctbxbb] constrained hydrogen geometry
luc_j_bourhis at mac.com
Thu Dec 14 07:55:23 PST 2006
I have not been able to find any facility to constraint hydrogen
geometry, in the manner of the AFIX in ShelXL I mean. Have I missed
them or would it need to be implemented?
In the latter case, I have tried to figure out how this could be
done. I manage to find how position and ADP constraints are handled
by constraint objects featuring methods to return the independent
variables and the gradient with respect to them. Then cctbx/cctbx/
examples/structure_factor_derivatives_4.py shows how those features
can be used. Would Hydrogen geometry constraint be best handled by
mimicking those special positions constraint?
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