ParaMAGnetic {<paramagnetic-statement>} end

Written by Logan Donaldson Nov 2000
see Donaldson LW, Skrynnikov N, Forman-Kay JD & Kay LE. 2000.
The ATCUN domain paper. JACS. TBD

<paramagnetic-statement> :==

  assign <atom-selection> <atom-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}