Move atoms and fragments together

[-a] [-c] [-q] [-m]

Moves all atoms or fragments of the asymmetric unit as close to each other as possible. If no options are provided, all fragments are assembled around the largest one.

  • -a: assembles broken fragments
  • -c: similar to the default behaviour but considers atom-to-atom distances. It will move all atoms as close as possible to the largest fragment in the structure.
  • -q: moves the electron density peaks closer to the atoms.
  • -m: disconnects metals, then does compaq -a and then reattaches the metals.