Example: GO with restraints

Download GO_restraints.run

#!/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