Title Re-orient and analyse clusters

Global
  Units Bohr Degrees kJ/mol
End

Orient
  Geom-File RDX_run1.geom
  Geom-File RDX_run2.geom  APPEND OFFSET 100
  Reorient  RDX2
  ! R-scalings 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.20 1.40 
  Sort
  Write  Format Orient All
  Analyse
    Sort
    Similarity  Moments  & Energy 
    Energy-Sigma 0.5 kJ/mol
    Moment-Sigma 40.0 AMU
    Similarity-cutoff 0.5
    Details
  End
End

Finish