Re: [phenixbb] geometry weight and rmsd bonds - angles

Hi Ed,

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 with weight = 1/(expected_esd**2) and delta depending on the restraint type, e.g. delta = distance_ideal - distance_model or delta = angle_idea - angle_model etc. Ralf