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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=<classname> <real>
! Force constant for all assignments in the specified class.
! Default = 50
nrestraints=<integer>
! Total Number of slots for paramagnetic restraints to allocate in memory.
! (default: 500)
potential=<classname> <square|harmonic>
! potential function for delta-R2
kconst=<classname> <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=<classname> <real>
! frequency of protons in MHz
tauc=<classname> <real> <real>
! estimated values for upper and lower limits of
! tauc (in ns)
! (default: 2.0 ns - 4.0 ns)
print threshold <real> <ALL or class <classname>>
! Prints delta-R2 violations greater than the specified value
reset
! Erases the paramagnetic assignment table.
debug
! produces various debugging data
Xplor-NIH 2024-09-13