#!/bin/sh
$AMSBIN/ams <<EOR
Task GeometryOptimization
Properties
Gradients
End
System
Atoms
O -0.73806601 0.05760021 0.28813500
O 0.73806601 -0.05760021 0.28813500
H 0.95903096 0.70364829 -0.28813500
H -0.95903096 -0.70364829 -0.28813500
End
End
UseSymmetry False
Restraints
# Change the default profile type
Profile Hyperbolic
# Change the asymptotic value for the restraint force
fInfinity 10.0
# Type Atoms OptValue FC Profile F(Inf)
Distance 1 2 5.0 1.0 Erf 1.0
Angle 1 2 3 90.0
SumDist 1 4 2 3 1.5
DifDist 2 3 1 4 0.2
Dihedral 4 1 2 3 180.0 0.1
End
Engine DFTB
Model GFN1-xTB
EndEngine
EOR