Data Category computing
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General 
- Category name
- computing
- Required in PDB entries
- no
- Category group membership
- computing_group
- Used in current PDB entries
- No
Category Relationship Diagrams 
View full category relationship diagram including all dictionary data categories
Category Description
Data items in the COMPUTING category record details about the
computer programs used in the crystal structure analysis.
Data items in this category would not, in general, be used in
a macromolecular CIF. The category SOFTWARE, which allows
a more detailed description of computer programs and
their attributes to be given, would be used instead.
Category Example
_computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)'
_computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)'
_computing.data_reduction 'CFEO (Solans, 1978)'
_computing.structure_solution 'SHELXS86 (Sheldrick, 1990)'
_computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing.molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing.publication_material 'PARST (Nardelli, 1983)'
