Example: Restraint Geometry Optimization: H2O
*********************************************

"Download GO_restraint.run"

   #! /bin/sh

   # The restraint does not have to be satisfied at the start of the geometry
   # optimization. An extra force is added to restrain the bond length, angle, or
   # dihedral angle to a certain value.

   #  == angle restraint ==

   AMS_JOBNAME=Angle $AMSBIN/ams <<eor
   System
     atoms
        O         0.001356    0.000999    0.000000
        H         0.994442   -0.037855    0.000000
        H        -0.298554    0.948531    0.000000
     end
     Symmetrize Yes
   end

   Task GeometryOptimization

   Restraints 
     Angle 3 1 2 125.0 10.0
   End

   Engine ADF
     title WATER geometry optimization with angle restraint
     basis
       type DZP
     end
   EndEngine
   eor

   echo "Angle after optimization:"
   $AMSBIN/amsreport Angle.results/adf.rkf -r angle#3#1#2


   # == bond length restraint ==


   AMS_JOBNAME=Bond $AMSBIN/ams <<eor
   System
     atoms
        O         0.001356    0.000999    0.000000
        H         0.994442   -0.037855    0.000000
        H        -0.298554    0.948531    0.000000
     end
     Symmetrize Yes
   end

   Task GeometryOptimization

   Restraints
      Distance  1 2 1.03 10.0
      Distance  1 3 1.03 10.0
   end

   Engine ADF
     title WATER Geometry Optimization with bond length restraint
     basis
       type DZP
     end
   EndEngine
   eor

   echo "Bond-dinstances after optimization:"
   $AMSBIN/amsreport Bond.results/adf.rkf -r distance#1#2
   $AMSBIN/amsreport Bond.results/adf.rkf -r distance#1#3


   # == Restraining dihedral ==


   AMS_JOBNAME=Dihedral $AMSBIN/ams <<eor
   System
     atoms
        C        -0.004115   -0.000021    0.000023
        C         1.535711    0.000022    0.000008
        H        -0.399693    1.027812   -0.000082
        H        -0.399745   -0.513934    0.890139
        H        -0.399612   -0.513952   -0.890156
        H         1.931188    0.514066    0.890140
        H         1.931432    0.513819   -0.890121
        H         1.931281   -1.027824    0.000244
     end
   end

   Task GeometryOptimization

   Restraints
      Dihedral 6 2 1 3 20.00 10.0
   end

   Engine ADF
     title Restraining dihedral of ethane
     basis
       type DZP
     end
     Symmetry NoSym
   EndEngine
   eor

   echo "Dihedral after optimization:"
   $AMSBIN/amsreport Dihedral.results/adf.rkf -r dihedral#6#2#1#3
