Example: single point for ammonia with TRIPOS
*********************************************

"Download Ammonia_Tripos.run"

   #!/bin/sh

   #
   # This is a technical example comparing analytical and numerical gradients for the Tripos forcefield
   #
   # The allowMissingParameters is a trick to run this molecule even though it is not fully supported by the definition file
   #

   for num in no yes
   do

   export AMS_JOBNAME=tripos3.num=$num

   rm -rf $AMS_JOBNAME.results

   $AMSBIN/ams << eor

   Task SinglePoint
   Properties Gradients=yes

   EngineDebugging IgnoreGradientsRequest=$num IgnorePreviousResults=true

   NumericalDifferentiation NuclearStepSize=1.0e-4


   System
     Atoms
       N       0.00000000       0.00000000       0.26448000  ForceField.Charge=0.0  ForceField.Type=N.2
       H      -0.48379000       0.83795000      -0.08816000  ForceField.Charge=0.0  ForceField.Type=H
       H      -0.48379000      -0.83795000      -0.08816000  ForceField.Charge=0.0  ForceField.Type=H
       H       0.96758000      -0.00000000      -0.08816000  ForceField.Charge=0.0  ForceField.Type=H
     End

     BondOrders
            1 2 1.0
            1 3 1.0
            1 4 1.0
     End
   End


   Engine ForceField
     Type Tripos5.2
     AllowMissingParameters yes
   EndEngine
   eor

   done
