Example: calculate some simple properties for water¶

#! /bin/sh

$AMSBIN/ams << eor

Task GeometryOptimization

Properties
  BondOrders Yes
  Charges Yes
  DipoleMoment Yes
  NormalModes Yes
End

System
  Atoms
       O  0.0000  0.0000   0.0000  ForceField.Type=OW  ForceField.Charge=-0.8340
       H -0.5220  0.2660  -0.7570  ForceField.Type=HW  ForceField.Charge=0.4170
       H -0.5220  0.2660   0.7570  ForceField.Type=HW  ForceField.Charge=0.4170
  End
  BondOrders
        1  2  1.0
        1  3  1.0
  End
End

Engine ForceField
  Type Amber95
  ForceFieldFile $AMSRESOURCES/ForceFields/amber95.ff
EndEngine

eor

echo "MM Charges:"
$AMSBIN/amsreport ams.results/forcefield.rkf -r "AMSResults%Charges"