[phenixbb] geometry weight and rmsd bonds - angles

Pavel Afonine pafonine at lbl.gov
Thu Aug 12 10:17:37 PDT 2010

  Hi Ed,

the information about all geometry restraints (including NCS), per atom, 
is always output in .geo file. You can pin-point an individual atom and 
see in which restraints it is participating, what is ideal value and 
what is current value, etc.

It is a huge file and may not be easy to explore, but  with a little 
knowledge of a scripting language it is not a problem. The atom strings 
are formatted the way so you can copy-paste search them in your PDB file.


On 8/12/10 9:57 AM, Ed Pozharski wrote:
> On a different but related note, is there some way to print out the list
> of bond length deviations from ideal values for all the restrained bonds
> in the structure?

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