Distances short: Difference between revisions
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= distances short = | |||
== Parameters == | == Parameters == | ||
Revision as of 19:12, 28 January 2009
distances short
Parameters
- atoms=string
- (default: *)
- distance=real
- (default: 9.0)
- structure
- append
Description
This command identifies short-range interatomic distances between atoms that match the selection and stores them as distance restraints with zero weight, which are used for "network-anchoring" during automated NOESY cross peak assignment with the assign command.
The upper bound is set to the maximal value that the short-range distance can take. Only short-range distances with a maximal distance shorter than the value of the distance parameter will be stored. If the option structure is set, then the maximum value of the distance is set to largest value found in the selected structures. Typically, these are a bundle of conformers that have no steric overlaps but otherwise random conformation. By default, i.e. if the option structure is not set, the maximum value of the distance is determined analytically for intraresidual and sequential distances that depend on up to two dihedral angles, and extended to further intraresidual and sequential distances by repeated application of the triangle inequality. The absence or presence of stereospecific assignments is taken into account when determining the largest possible distance.
By default, the short distances determined by this command will overwrite any distance restraints that are already in memory. If the option append is set, the short distances are instead append to current list of distance restraints.