#!/bin/sh

$ADFBIN/ams << eor

Task MolecularDynamics

MolecularDynamics
    nSteps 3
    TimeStep 0.2
    InitialVelocities Type=zero
    Thermostat Type=berendsen BerendsenApply=local Tau=20 Temperature=1200
    Trajectory SamplingFreq=1
    Preserve CenterOfMass=true
    Print System=true
End

System
    Atoms [Bohr]
        C     1.05960877221036       -4.29661605444804      -0.634037783371545
        C     3.70944109230336       -4.29661605444804      -0.634037783371545
        C     5.01105409669631       -1.99043606903162      -0.634037783371545
        C     3.65522107511068       0.286575996219979      -0.625747555592921
        C    0.994311181450713       0.336536571102876      -0.603233360526924
        C   -0.284455036107599       -2.00337880211933      -0.623649959779319
        O   -0.281193369103746        2.57767407876400      -0.596339640231410
        C    -2.98801415491818       -2.09305007828785      -0.642322341972295
        O    -4.09533876437070      -0.211143806102700       -1.93967968350738
        C   -0.320197312880997        4.26468724370209        1.32592550924302
        C    0.933554602168619        3.32259649258268        3.72681289050655
        H    5.555390692156803E-002  -6.12434199368563      -0.648191830798464
        H     4.76167074144455       -6.09597720705304      -0.642072898145812
        H     7.09553143269668       -1.96900279721371      -0.645115356938515
        H     4.71261912474754        2.08377152287689      -0.639226970852763
        O    -4.22220929602639       -3.71173831148125       0.403176103305787
        H    -3.05020881565447        1.05602705297610       -2.76001350141399
        O    -1.32857587116215        6.31113951397156        1.15028115060619
        H    0.422139955826862        4.57364609951207        5.33966942939295
        H     3.02803425766575        3.36265301371865        3.55019154354933
        H    0.292508534546246        1.38261705197608        4.22808915708257
    End
End

Engine DFTB
   ResourcesDir Dresden
   SCC
       Iterations 200
       Converge charge=1e-7
   End
   Repulsion
       ForcePolynomial true
   End
   DispersionCorrection Auto
EndEngine

eor