! 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