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