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Syntax

 ONEBond <1-bond-couplings-statement> END 
 <1-bond-couplings-statement>:== 
    ASSIgn <slctn> <slctn> <slctn> <slctn> 
          !<slctn> <slctn> <slctn> <slctn> <real> <real>
          {* atom i, j, k, l, m, n, p, q, J-obs  J-err*}
    CLASs <name> ! Starts a new class. Applies to all 
           ! ASSIgn , TYPE, FORCe, and FLAT entries until 
           ! another CLASS entry is issued. 
    COEFficients <real><real><real><real><real><real><real>! 
           ! Set the curve coefficients 
           ! A, B, C, D and the Karplus curve phases 
           ! P1, P2, and P3 (in that order) for this class.
    FORCe <real> ! force constant for all assignments in the 
           ! current class. {default = 50} 
    NREStraints <integer> ! number of slots for
           ! 1-bond-J coupling 
           ! restraints to allocate in memory {default = 200} 
    POTEntial <SQUAre | HARMonic> ! use J-err or not
    PRINt THREshold <real> ! prints 1-bond-J-coupling
           ! violations 
           ! greater than the specified value (in Hz) 
    RESEt  ! erases the 1-bond J coupling assignment table, 
           ! but keeps NREStraints the same.

Xplor-NIH 2025-03-21