#!/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