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Olex2: New in the next version

New features which will be available in the next release: Olex2–1.2
A development snapshot is available (for windows machines only). Get the appropriate zip file and extract it to a folder of your choice, then run olex2.exe to launch Olex2.
chemdraw_thpp

Aromatic Rings

Extending chemical structure drawing by adding a torus to the aromatic rings (use ChemDraw when to switch on temporarily (e.g. for making pictures), or enable it permanently in the .options file (in the Olex2 installation directory) by adding 'aromatic_rings=true'

Symmetry Constraint

New non-crystallographic symmetry constraint (if you want to try this for two identical  groups: select any atom in each of the two groups and then type constrain same group 2.

olex2.refine only!

New ADP Restraints

New restraints to either restrain the Ueq of two atoms to a number, or the Ueq/ADP volume to be similar.

Select the atoms and type

  • restrain adp ueq n to restrain Ueq to be equal to the given number
  • restrain adp ueq to restrain Ueq to be similar for two or more atoms
  • restrain adp volume to restrain the ADP volume to be similar for two or more atoms.

You may need to change the default restraint weight to smaller values (like 0.001 or smaller) to see a visible effect.

olex2.refine only!