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