Phenix: Difference between revisions

Phenix (edit)

567 bytes added , 4 September 2010

1,330

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 Adding "occupancy" to the "strategy" options will refine the occupancies of those parts of the model that have alternate conformations.
+Example:
+ occupancies {
+       constrained_group {
+         selection = "chain A and resseq 105 and altloc A"
+         selection = "chain B and resseq 105 and altloc B"
+       }
+ }
+Essentially, the above selection tells: "alternative conformation A of
+residue 105 in chain A is coupled with alternative conformation B of
+(NCS related) residue 105 in chain B". The sum of refined occupancies
+will be 1 in this case. It is essential that altlocs in both selections
+are different - this turn the non-bonded interaction off so the residues
+will get pushed apart.
 ==== NCS ====