Example: MD hydrogen¶

#!/bin/sh

$AMSBIN/ams << eor

Task MolecularDynamics

MolecularDynamics
    nSteps 3
    TimeStep 1
    InitialVelocities Type=Zero
    Thermostat Type=none
    Trajectory SamplingFreq=1
    Print System=true
    Preserve
       Momentum        false
       AngularMomentum false
    End
End

System
    Atoms [Bohr]
        H  -2.0  0.0  0.0
        H   2.0  0.0  0.0
    End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir Dresden
   DispersionCorrection Auto
EndEngine

eor