Atoms calibrate
Parameters
- selection=string
- (default: none)
- peaklists=integer range
- (default: 1..1)
- constant=real
- (default: -1.0)
- dref=real
- (default: 3.4)
- volcut=real
- (default: 0.66)
Description
Command to set the calibration constant of the atoms matched by the selection string for the chosen peaklists. By default, the selection made in the most recent atoms select command is used, or all atoms if no selection has been made so far. The calibration constant can either be set explicitly to a given positive constant, or it can be determined such as to achieve a median upper distance limit of approximately dref Angstrom for the peaks assigned to selected atoms in the peaklists. Only assignments to which a fraction of the total peak volume greater than the cutoff volcut is attributed are included when computing the median. This command sets the calibration constant of atoms, which may later be used to obtain upper distance limit restraints from assigned NOESY peaks by the command peaks calibrate.