The Gnu Xtal System User's Manual
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3.57. RIGBOD: Generate a Rigid Group

RIGIDstart of a rigid body group
atomsycoordinates of symmetry related real atoms
deletedelete real atoms in fitting procedure
insertinsert real atoms from bdf
cellid [a]cell constants of ideal atoms
atomor [b]orthogonal coordinates of ideal atoms
atomfr [b]fractional coordinates of ideal atoms
atnameatom names for a second set of atoms
Notes:
a. Must be present to establish the conversion factor for the fractional coordinates given for the ideal atoms on atomfr lines.
b. Indicates one or the other is optional.

RIGBODOptionCodeArg Def
 atom lines output to pch p1  fractional coordinates 
   p2  orthogonal coordinates 
 data set number ds n  1

RIGID1isotropic thermal parameter U for all atoms of this group 
 2population parameter for all atoms of this group 
 3multiplicity for all atoms of this group 

atomsy1atom label 
 2-4fractional coordinates x, y, z 

delete1atom label 
 2-as in 1, or use separate lines 

insert1atom label 
 2-as in 1, or use separate lines 

cellid1-3a, b, c cell lengths 
 4-6, , cell angles 

atomor1atom label 
 2-4orthogonal coordinates x, y, z 

atomfr1atom label 
 2-4fractional coordinates x, y, z 

atname1atom label 
 2-as in 1 or use separate atname lines 

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