The Gnu Xtal System User's Manual
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3.43. PARTN: Hirshfield partitioning

SITEatom parameters, fractional coordinates

PARTNOptionCodeArg Def
 weighting function density  promolecular density 
   potential  promolecular potential 
 inclusion region border n max edge distance (�)6
 atom range contact n max atom distance (�)6
 partition type fragment  single atom contribution 
   entire  symmetry equiv. contribution 

site1atom label 
 2-4fractional coordinates x, y, z if fragment partitioning 

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