Example: Simple MD for H2¶
Download MD_hydrogen_longrun.run
#!/bin/sh
$AMSBIN/ams << eor
Task MolecularDynamics
MolecularDynamics
nSteps 1000
TimeStep 0.1
InitialVelocities Type=zero
Preserve Momentum=False AngularMomentum=False
Thermostat Type=none
Trajectory SamplingFreq=100
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
Occupation Strategy=Fermi Temperature=5
Repulsion
forcePolynomial true
End
DispersionCorrection Auto
EndEngine
eor