Coot, restraints and anchors

From: Morten Groftehauge
Date: 15 February 2012 12:16

Dear CCP4bb,

Is there any way to define a hydrogen bond as a restraint for real space refinement in Coot? It would be really useful for e.g. nucleotides where you might hypothesize or know that specific hydrogen bonds are formed.

Sincerely,

Morten

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From: Bernhard C. Lohkamp


You can try the scripts user-define-restraints.scm/user_defined_restraints.py which allow you to specify restraints. These are not available in the distribution (yet) but from google code:

http://code.google.com/p/coot/source/browse/trunk/scheme/user-define-restraints.scm
http://code.google.com/p/coot/source/browse/trunk/python/user_defined_restraints.py (*)

There is more on non-bonded restraints (including H-bonds) in the pipeline...

B

(*) just realised the name mismatch, so this may change at some point...