#!/bin/sh

# This example shows you how you can use the forcield engine in a qmmm setup
# Both the regions and the atom typing and charges (if any) go via te AMS system block

# UFF
# ===

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
    QMMM qmRegion=QM qmEngineID=DFTB mmEngineID=ForceField
    
    Engine DFTB
        Model GFN1-xTB
    EndEngine

    Engine ForceField
        Type UFF
    EndEngine
EndEngine
eor


# Amber
# =====

AMS_JOBNAME=amber $AMSBIN/ams <<eor

Task GeometryOptimization

System
    Atoms
        O -1.8782  0.0294 -0.7574  region=QM  ForceField.Charge=-0.8340  ForceField.Type=OW
        H -0.9986  0.2961 -0.3861  region=QM  ForceField.Charge=0.4170   ForceField.Type=HW
        H -1.8623 -0.9560 -0.6510  region=QM  ForceField.Charge=0.4170   ForceField.Type=HW
        O  0.0121 -1.3731  0.5074  region=MM  ForceField.Charge=-0.8340  ForceField.Type=OW
        H  0.8930 -1.7879  0.3172  region=MM  ForceField.Charge=0.4170   ForceField.Type=HW
        H -0.5625 -2.1395  0.7656  region=MM  ForceField.Charge=0.4170   ForceField.Type=HW
    End
    BondOrders
         1 2 1.0
         1 3 1.0
         4 5 1.0
         4 6 1.0
    End
End

Engine Hybrid
    QMMM qmRegion=QM qmEngineID=DFTB mmEngineID=ForceField
    
    Engine DFTB
        Model GFN1-xTB
    EndEngine

    Engine ForceField
        Type Amber95
        ForceFieldFile $AMSHOME/atomicdata/ForceFields/amber95.ff
    EndEngine
EndEngine
eor

# Tripos
# ======

AMS_JOBNAME=tripos $AMSBIN/ams <<eor

Task GeometryOptimization

System
    Atoms
        O -1.8782  0.0294 -0.7574  region=QM  ForceField.Charge=-0.8340   ForceField.Type=O.3
        H -0.9986  0.2961 -0.3861  region=QM  ForceField.Charge=0.4170    ForceField.Type=H
        H -1.8623 -0.9560 -0.6510  region=QM  ForceField.Charge=0.4170    ForceField.Type=H
        O  0.0121 -1.3731  0.5074  region=MM  ForceField.Charge=-0.8340   ForceField.Type=O.3
        H  0.8930 -1.7879  0.3172  region=MM  ForceField.Charge=0.4170    ForceField.Type=H
        H -0.5625 -2.1395  0.7656  region=MM  ForceField.Charge=0.4170    ForceField.Type=H
    End
    BondOrders
         1 2 1.0
         1 3 1.0
         4 5 1.0
         4 6 1.0
    End
End

Engine Hybrid
    QMMM qmRegion=QM qmEngineID=DFTB mmEngineID=ForceField
    
    Engine DFTB
        Model GFN1-xTB
    EndEngine

    Engine ForceField
        Type Tripos5.2
        ForceFieldFile $AMSRESOURCES/ForceFields/tripos5.2.ff
    EndEngine
EndEngine
eor