Molecular dynamics of Coronene

Remove the DEBUG option

A

Get the geometry of coronene. (cat data/coronene.xyz >> deMon.inp )
Potential is DFTB SCC with MAT parameters Perform a molecular dynamics
simulation with initial velocities set to zero
 →  MDYNAMICS ZERO

B

Specify a timestep of 0.5 fs
 →  TIMESTEP 0.5
Specify the number of steps with
 →  MDSTEPS MAX=100
Visualize the trajectory in deMon.mol with molden (geom. conv. button)

C

Change the initial velocity conditions by specifying an equivalent
initial temperature :
 →  MDYNAMICS RANDOM=300
Visualize the trajectory in deMon.mol with molden, you can change
output frequency with OUT=?? as subkeyword of MDSTEPS. OUT=1 prints
all steps.

The solutions of the tutorial (input and output files) can be downloaded here : solutions

Next step : * Harmonic spectra of Coronene Monomer and Dimers