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Syntax
XPCS {<PCS-statement>} END <PCS-statement>:== ASSIgn <sel> <sel> <sel> <sel> <sel> <real> <real> ! atom i, j, k, l, m, pseudocontact shift (ppm), PCS-err ! i=metal, j=Z axis of the tensor, k=X of the tensor, ! l=Y axis of the tensor, m=shifted nucleus CLASsification <name> ! Starts a new class. The COEFficients can be ! different for each class. TOLL <1 | 0> ! Switch tolerance in FANTALIN (1=Yes, 0=No) COEFficient <real> <real> ! Magnetic suspectibility tensor parameters: A1, A2 FORCeconstant <real> ! Force constant for the current class. NREStraints <integer> ! Number of slots for restraints to allocate in memory. PRINt THREshold <real> <ALL | class<name>> ! Prints violations larger than the specified value for ! all restraints or for a specific class. RESEt ! Erases the restraint table, but keeps NRES. SAVE ! Filename to save PCS values. FMED <real> <integer> ! The real is the percentage of structures to use for ! the averaging and the integer is the class number. ! Calculates average tensor parameters (when fitting ! magnetic suspectibility). ! To reset the tensor parameters use FMED 1 0. ! The averaged values of the tensor parameters are ! stored in $chiax and $chirh. ERRON ! Switches Monte Carlo error evaluation ON. ERROFF ! Switches Monte Carlo error evaluation OFF. FON ! Switches tensor auto-update mode ON. FOFF ! Switches tensor auto-update mode OFF. SON ! Switches saving mode ON. SOFF ! Switches saving mode OFF. FRUN <integer> ! class number is the integer. ! Runs FANTALIN for fitting magnetic suspectibility ! parameters for the given class.
Xplor-NIH 2024-09-13