Olex2 1.2-beta released

New features which are available in : Olex2–1.2
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!

 

Unrestrained refinement

Unrestrained refinement

ADP Ueq restrained to be the same

ADP Ueq similarity applied to  N and adjacent C

ADP volume restrained to be the same

ADP volume similarity applied to  N and adjacent C

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!