Phenix: Difference between revisions

206 bytes added ,  8 December 2010
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=== Switching off specific interactions ===
=== Switching off specific interactions ===


To switch off the interaction between a specific atom and its environment, e.g. to obtain unbiased (by restraints) estimates of distances, see http://www.phenix-online.org/documentation/refinement.htm#anch80 - you just add restraints of the form:
 
* In specific (rare !) situations one wants to exclude specific interactions. The pdb_interpretation.custom_nonbonded_symmetry_exclusion=<selection>
command line keyword was designed for this purpose.
 
* To switch off the interaction between a specific atom and its environment, e.g. to obtain unbiased (by restraints) estimates of distances, see http://www.phenix-online.org/documentation/refinement.htm#anch80 - you just add restraints of the form:


  refinement.geometry_restraints.edits {
  refinement.geometry_restraints.edits {
1,330

edits