I was wondering if there existed a kind of software I could use to simulate a gas of polyhedra, such as tetrahedra. They would interact through entropic interactions only, i.e. excluded volume.
I'm not an expert in simulation so any kind of suggestion is welcome. This is just for recreational purposes.
HOOMD-blue is another excellent choice. It can leverage high-performance parallel Monte Carlo simulations to look at the collective behaviour of particles with very complex shapes. Here is the documentation for the Monte Carlo package, and here is the paper that describes its usage and implementation.
Note that HOOMD-blue exposes python bindings, meaning that it can be run from a python script, which makes it very easy to manipulate the particles' degrees of freedom for the subsequent analysis.
LAMMPS is a good option, as suggested by lemon.
The region command can be combined with the create_atoms command in order to fill a region of space of defined shape with atoms, with the crystal arrangement that you prefer. You have to
The region command allows you to define the following shapes:
Plus the union/intersection of different shapes.
