#!/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