Example: single point for aspirin with UFF¶

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties Gradients=yes

System
    Atoms
      C       0.000000  0.000000  0.000000
      C       1.402231  0.000000  0.000000
      C       2.091015  1.220378  0.000000
      C       1.373539  2.425321  0.004387
      C      -0.034554  2.451759  0.016301
      C      -0.711248  1.213529  0.005497
      O      -0.709522  3.637718  0.019949
      C      -2.141910  1.166077 -0.004384
      O      -2.727881  2.161939 -0.690916
      C      -0.730162  4.530447  1.037168
      C      -0.066705  4.031914  2.307663
      H      -0.531323 -0.967191 -0.007490
      H       1.959047 -0.952181 -0.004252
      H       3.194073  1.231720 -0.005862
      H       1.933090  3.376356 -0.002746
      O      -2.795018  0.309504  0.548870
      H      -2.174822  2.832497 -1.125018
      O      -1.263773  5.613383  0.944221
      H      -0.337334  4.693941  3.161150
      H       1.041646  4.053111  2.214199
      H      -0.405932  3.005321  2.572927
    End
End

Engine ForceField
EndEngine

eor