! ORIENT display commands

UNITS BOHR

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

Types
      C          Z     6
      O          Z     8
      N          Z     7
      H1         Z     1
      H2         Z     1
      H3         Z     1
End

Molecule  formamide-ref at  0.0 0.0 0.0
  #include formamide_aQZ_B+DF_z0.1_aQZset2_L4.mom
End
Edit formamide-ref
   Bonds Auto
   Limit rank 4 for H1 H2 H3
   Limit rank 4 for C O N
End


Molecule  formamide at  0.0 0.0 0.0
  #include formamide_aQZ_B+DF_z0.1_aQZset2_L4.mom
End
Edit formamide
   Bonds Auto
   Limit rank 0 for H1 H2 H3
   Limit rank 0 for C O N
End

Units Bohr kJ/mol

Display
  ! Generate the grid around one of the formamide molecules
  Grid
    Name 1.5vdW
    Title "Elst : ISA L4"
    Molecule formamide-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 formamide 
  Map L4-1.5vdW
    Molecule formamide-ref
    Title "Elst map of potential"
    Potential
  End
  ! And the potential on the same grid for the test formamdie
  Map Ln-1.5vdW
    Molecule formamide
    Title "Elst map of potential"
    Potential
  End

  ! Now take the difference of the two:
  Map Diff
    Molecule formamide
    Title "Diff Elst map of potential"
    Difference L4-1.5vdW minus Ln-1.5vdW
  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 08
    Colour-scale min -30 max +30 top +30
    Ball-and-stick
  End
End

Finish