! ORIENT display commands

UNITS BOHR

Parameters
      Sites     50 polarizable     11
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
End

Types
      Cd         Z     48    colour Red    Radius   4.5
      Se         Z     34    colour Blue
End

Molecule  cdse-ref at  0.0 0.0 0.0
  #include DMA_Z0_L5.mom
End
Edit cdse-ref
   Bonds Auto
End


Molecule  cdse at  0.0 0.0 0.0
  #include cdse1205-DMA_Z4_L5-to-L0.mom
End
Edit cdse
   Bonds Auto
End

Units Bohr kJ/mol

Display
  ! Generate the grid around one of the cdse molecules
  
  ! Here we generate  a grid on a 1.5 x vdW surface. 
  Grid
    Name 1.5vdW
    Title "Elst : L5"
    Molecule cdse-ref
    Smoothed  0.5
    Step  0.75 B
    Radius scale 1.5  Add 0.0
  End
  ! And the potential on this grid for the reference cdse 
  Map L5
    Molecule cdse-ref
    Title "Elst map of potential"
    Potential
  End
  ! And the potential on the same grid for the test cdse
  Map L0
    Molecule cdse
    Title "Elst map of potential"
    Potential
  End

  ! Now take the difference of the two:
  Map Diff
    Molecule cdse
    Title "Diff Elst map of potential"
    Difference L5 minus L0
  End
  
  ! Write out some useful information about the difference map:
  Describe Map Diff

  Colour-map
    0   210  0.25  1
    6   240  0.75  1
   12   300  1.0   0
   18   360  0.75  1
   24   390  0.25  1
  End

  ! And finally, display the difference map:
  Show Diff
    Viewport 14
    Colour-scale min -30 max +30 top +30
    Ball-and-stick
  End

  ! To view the original potential map comment out the Show Diff...End block and 
  ! un-comment the following lines:
  ! Show L5
  !   Viewport 14
  !   Colour-scale min -100 max +100 top +100
  !   Ball-and-stick
  ! End

End

Finish