refinement
- Modelling Disorder: How to model disorder in Olex2
- PARTs and Occupancy: The PART concept in crystallographic refinement explained
- Anharmonic Refinement: Refining atoms anharmonically
- Refining Electron Diffraction Structures: Refining structres based on electron diffraction data
- NoSpherA2: Atoms are not spheres! Non-Spherical Atoms in Olex2.
- Using Maps and Masks: Electron density maps and Solvent Masks
- addbond: Adds a bond to the connectivity list
- addbonds: Adds a bond to the connectivity list
- afix: Refinement constraints
- chiv: Chiral volume restraint
- compaq: Move atoms and fragments together
- conn: Maximum number of bonds
- constrain: Generic macro to generate constraints
- dang: Pairwise distance restraint
- delbond: Remove a particular bond
- delu: Rigid-bond APD restraint
- dfix: Distance restraint
- eadp: Equal ADP constraint
- editatom: Brings up an edit window where the atom properties can be edited in ShelX format
- 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
- hklappend: Append reflections to the hkl file
- hkledit: Opens dialogue listing 'bad reflections'
- hklexclude: Reversibly exclude some named reflections
- hklstat: Prints detailed information about reflections
- 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: A lot of things can happen when Olex2 is in a mode
- 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 pack: Set to which PART the selected atoms will belong
- omit: Omit reflections from the refinement. Either ranges, or explicitly named reflections.
- sel bonds: Restrain a set of two bonds to be triangular with the provided parameters
- split: Split the selected atoms into to parts
- Neutron Structures: What goes wrong with neutron Structures
- Flack Parameter: The Flack parameter is not being correctly calcualted by olex2.refine
- Restraints and Constraints: How to use Restraints and Constraints