Example: MD periodic¶

#!/bin/sh

$AMSBIN/ams << eor

Task MolecularDynamics

MolecularDynamics
    nSteps 50
    TimeStep 0.5
    InitialVelocities Type=zero
    Thermostat Type=None
    Trajectory SamplingFreq=1
    Print System=true Velocities=true
    Preserve
       Momentum        false
       AngularMomentum false
    End
End

System
   Atoms
      H  0.0  0.0  0.0
      H  0.0  0.0  1.4
      H  2.0  0.0  0.0
      H  2.0  0.0  1.4
      H  4.0  0.0  0.0
      H  4.0  0.0  1.4
   End

   Lattice
      0.0 5.0 5.0
      5.0 0.0 5.0
      5.0 5.0 0.0
   End
End

Engine DFTB
   ResourcesDir Dresden
   Model DFTB0
   KSpace Quality=GammaOnly
EndEngine

eor