Syntax

PMAGnetic {<paramagnetic-statement>} END
<paramagnetic-statement> :==
  assign <selection> <selection> <real> <real>
   !values for para-center, HN, delta-R2 and delta-R2-error (sec-1)
  class=<classname>
   ! Starts a new class which applies to all assignment and force entries
   !  until another class entry is issued.
  forceconstant=<real>
    ! Force constant for all assignments in the current class. 
    ! Default = 50
  nrestraints=<integer>
    ! Number of slots for paramagnetic restraints to allocate in memory.
    ! (default: 500)
  potential=<square|harmonic>
    ! potential function for delta-R2
  kconst=<real>
    ! K constant in the expression 
    ! dR2 = power( (K/r) * (4*tauc + (3*tauc/(1+w*w*tauc*tauc)),0.16666) 
    ! for PROXYL and TEMPO labels, K = 1.23E-32 }
  omega=<real>
    ! frequency of protons in MHz
  tauc=<real> <real>
    ! estimated tauc of the protein follow by its error bounds (in ns)
    ! (default: 3.0 ns +/- 1.0 ns)
  print threshold <real>
    ! Prints delta-R2 violations greater than the specified value
  reset
    ! Erases the paramagnetic assignment table.
  debug
    ! produces various debugging data