CYANA Command: distances split: Difference between revisions
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== Parameters == | == Parameters == | ||
; selection='' | ; selection=''[[distance restraint selection]]'': (default: ''none'') | ||
; keep=''real'': (default: 0.25) | ; keep=''real'': (default: 0.25) | ||
; exponent=''real'': (default: 6.0) | ; exponent=''real'': (default: 6.0) | ||
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== Description == | == Description == | ||
Splits suitable ambiguous distance restraints that match the given ''selection'' into several unambiguous distance restraints. By default, the selection made in the most recent [[CYANA Commands: distances select|'''distances select''']] command is used, or all distance restraints if no selection has been made so far. Each of the new distance restraints will be assigned uniquely to one of the multiple assignments of the ambiguous input restraint. The upper distance bound u' of a new restraint is obtained from the upper bound u of the corresponding ambiguous input restraint according to the formula | |||
the given | |||
default, the selection made in the most recent '''distances select''' | |||
command is used, or all distance restraints if no selection has been | |||
made so far. Each of the new distance restraints will be assigned | |||
uniquely to one of the multiple assignments of the ambiguous input | |||
restraint. | |||
u' = u [1 + f ((V'/V)<sup>(-1/n)</sup> - 1)], | |||
where ''f''=''extension'', ''n''=''exponent'', and V'/V is the fraction of the total NOESY cross peak volume of the original ambiguous restraint that originates from the single assignment of the new restraint.<br> | |||
This volume contribution is computed for each selected structure by assuming a ''r''<sup>-6</sup> distance-to-volume relationship. The average over all conformers of these volume contributions is used for the fraction V'/V. Only assignments for which V'/V>''keep'' are kept to generate an unambiguous distance restraint, others are discarded. | |||
NOESY cross peak volume of the original ambiguous restraint that | |||
originates from the single assignment of the new restraint. This volume | |||
contribution is computed for each selected structure by assuming | |||
r | |||
of these volume contributions is used for the fraction V | |||
assignments for which V | |||
others are discarded. | |||
Latest revision as of 11:05, 13 August 2009
Parameters
- selection=distance restraint selection
- (default: none)
- keep=real
- (default: 0.25)
- exponent=real
- (default: 6.0)
- extension=real
- (default: 1.0)
Description
Splits suitable ambiguous distance restraints that match the given selection into several unambiguous distance restraints. By default, the selection made in the most recent distances select command is used, or all distance restraints if no selection has been made so far. Each of the new distance restraints will be assigned uniquely to one of the multiple assignments of the ambiguous input restraint. The upper distance bound u' of a new restraint is obtained from the upper bound u of the corresponding ambiguous input restraint according to the formula
u' = u [1 + f ((V'/V)(-1/n) - 1)],
where f=extension, n=exponent, and V'/V is the fraction of the total NOESY cross peak volume of the original ambiguous restraint that originates from the single assignment of the new restraint.
This volume contribution is computed for each selected structure by assuming a r-6 distance-to-volume relationship. The average over all conformers of these volume contributions is used for the fraction V'/V. Only assignments for which V'/V>keep are kept to generate an unambiguous distance restraint, others are discarded.