Model Building

• Finalising a Structure: How to really finish a structure off
• Restraints and Constraints: Restraints and Constraints
• PARTs and Occupancy: The PART concept in crystallographic refinement explained
• Toolbox Work: A collection of commonly used tools
• Model Building: Model building in Crystallography
• Solvent Masking: When entities in the solvent sphere just can't be modelled.
• addbond: Adds a bond to the connectivity list
• addbonds: Adds a bond to the connectivity list
• afix: Refinement constraints
• chiv: Chiral volume restraint
• constrain: Generic macro to generate constraints
• dang: Pairwise distance restraint
• delbond: Remove a particular bond
• delu: Rigid-bond APD restraint
• dfix: Distance restraint
• exyz: Constrain atoms to the same site
• flat: Restrain all selected atoms to lie in a plane
• free: Free occupancy, xyz or Uiso
• fvar: Link parameters through a free variable
• grow: Grow atoms with various options
• htab: Search for hydrogen bonds and add them to the CIF
• importfrag: Import a molecular fragment, with various options!
• isor: Restrain the ADP towards being isotropic
• kill: Delete atoms, bonds or labels
• match: A whole lot of tools for matching and overlaying things
• mode fit: Fitting and splitting of fragments
• mode fix u: Fixes Uiso or ADP for subsequently clicked atoms
• mode fix xyz: Fixes the coordinates for subsequently clicked atoms
• mode grow: Display directions where the molecule can grow... and then do a lot with that!
• mode name: Naming mode. Powerful stuff!
• mode occu: Sets the occupancy for subsequently clicked atoms
• mode split: Split or move atoms.

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