示例:H2的简单MD

Download MD_hydrogen_longrun.run

#!/bin/sh

$AMSBIN/ams << eor

Task MolecularDynamics

MolecularDynamics
    nSteps 1000
    TimeStep 0.1
    InitialVelocities Type=zero
    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