#!/bin/sh
# This example shows you how you can use the forcefield with mechanical embedding
AMS_JOBNAME=uff $AMSBIN/ams <<eor
Task GeometryOptimization
System
Atoms
O -1.8782 0.0294 -0.7574 region=QM
H -0.9986 0.2961 -0.3861 region=QM
H -1.8623 -0.9560 -0.6510 region=QM
O 0.0121 -1.3731 0.5074 region=MM
H 0.8930 -1.7879 0.3172 region=MM
H -0.5625 -2.1395 0.7656 region=MM
End
End
Engine Hybrid
Energy
Term region=QM EngineId=DFTB factor=1.0
Term region=* EngineId=ForceField factor=1.0
Term region=QM EngineId=ForceField factor=-1.0
End
Engine DFTB
Model GFN1-xTB
EndEngine
Engine ForceField
Type UFF
EndEngine
EndEngine
eor