[phenixbb] geometry weight and rmsd bonds - angles
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Fri Aug 13 13:06:03 PDT 2010
> Cool, thanks. The .geo file also lists "weights" - I gather these are
> simply 1/(expected_esd**2)?
Yes, exactly. There is a chapter on this in
Hendrickson, W.A. (1985). Meth. Enzym. 115, 252-270.
But is is all very elementary:
contribution to target function = weight * delta_of_some_sort**2
weight = 1/(expected_esd**2)
and delta depending on the restraint type, e.g.
delta = distance_ideal - distance_model
delta = angle_idea - angle_model
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