lammps

There are many examples in the examples folder. You can start with simple LJ system and work your way.

Arun

Also many tutuorial PDFs of presentations on the

LAMMPS web page, under the Tutorials link.

Steve

...and don't forget to _first_ acquire some text book knowledge in MD
simulation details and particularly statistical mechanics and
thermodynamics.
it is a very common misunderstanding of beginners, that the knowing
how to use an MD software (without having it crash) is the same as
knowing how to do correct MD simulations. there are very many ways to
have reasonably looking MD simulations producing complete garbage
because of bad choices of parameters due to lack of understanding of
the fundamantals.

axel.