1,330
edits
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→Switching off specific interactions
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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: | 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 { | |||
zn_selection = chain X and resname ZN and resid 200 and name ZN | |||
his117_selection = chain X and resname HIS and resid 117 and name NE2 | |||
bond { | |||
action = *add | |||
atom_selection_1 = $zn_selection | |||
atom_selection_2 = $his117_selection | |||
distance_ideal = 2.1 | |||
sigma = 0.02 | |||
# use slack=None if you _want_ to restrain, use large slack if not | |||
slack = 1 | |||
} | |||
} | |||
== See also == | == See also == | ||