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Syntax

 DANI {<Diffusion-statement>} END 
 <DANIsotropy-statement>:== 
  ASSIgn <sel> <sel> <sel> <sel> <sel>
  <selection> <real> <real>
  {* atom i j  k  l  m  n Anis-obs  Anis-err*}
  {* atom i = center, atom j = Z, atom k = X, atom l = Y *}
  CLASsification <name> ! Starts a new class. Applies to all 
       ! ASSIgn , TYPE, and FORCe entries until 
       ! another CLASS entry is issued. 
  COEFficient <real> <real> <real> <real> <real>
  coef: <Tc> <anis> <rhombicity> <wh> <wn>
  Tc = 1/2(Dx+Dy+Dz), anis = Dz/0.5*(Dx+Dy)
  rhombicity = 1.5*(Dy-Dx)/(Dz-0.5*(Dy+Dx))
  Tc is in <ns>, wh and wn are in <MHz>
  FORCeconstant <real> ! force constant for all  
       ! assignments in the current class. {default = 50} 
  NREStraints <integer> ! No. of slots for Anis restraints 
       ! to allocate in memory {default = 200} 
  POTEntial <SQUAre | HARMonic> ! whether to use Anis-err or not
  PRINt THREshold <real> ! prints Anis violations  
       ! greater than the specified value 
  RESEt  ! erases the Anis. assignment table, 
       ! but keep NREStraints the same. 
  TYPE <DIFF | MISC> ! indicates the type of anisotropy.

Xplor-NIH 2024-09-13