Example: Mechanical embedding QUILD¶

#!/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