The Gnu Xtal System User's Manual
PrevChapter 3. Program controlsNext

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 (Å)6
 atom range contact n max atom distance (Å)6
 partition type fragment  single atom contribution 
   entire  symmetry equiv. contribution 

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

PrevHomeNext
OUTSRC: Export archive for external software UpPATSEE: Search for molecular fragment