Syntax

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Syntax

XRDCoupling {<RDC-statement>} END
<RDC-statement> :==
   ASSIgn <sel> <sel> <sel> <sel> <sel> <sel> <real> <real>
      ! Restraint: Metal, Z, X, Y, Coupled-nucleus, 
      ! Detected-nucleus, RDC, err.
   CLASsification <name>
      ! Starts a new class.
    TOLL <1 | 0>
      ! Switch tolerance in FANTALIN (1=yes, 0=no).
    COEFficient <real> <real>
      ! Tensor parameters: A1 A2.
    FORCeconstant <real>
      ! force constant for the current class.
    NREStraints <integer>
      ! Number of slots for restraints to allocate.
    ERRON
      ! Switches Monte Carlo error evaluation ON.
    ERROFF
      ! Switches Monte Carlo error evaluation OFF.
    FMED
      ! Calculates average tensor parameters. These are 
      ! stored in $dchiax and $dchirh.
      ! These are calculated separately for each class.
    FON
      ! Switches tensor auto-update mode ON.
    FOFF
      ! Switches tensor auto-update mode OFF.
    FRUN
      ! Runs FANTALIN for fitting tensor parameters.
      ! This is also calculated separately for each class 
      ! of restraints.
    PRINt THREshold
      ! Prints violations larger than the THREshold.
    RESEt
      ! Erases the restraint table.
    SAVE <name>
      ! Filename to save RDC values to.
    SON
      ! Switches saving mode ON.
    SOFF
      ! Switches saving mode OFF.

Xplor-NIH 2025-03-21