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.

  • 2
    $\begingroup$ The molecular dynamics code LAMMPS is highly modular and supports aspherical finite-sized particles, see here. I don't believe they have polyhedra already implemented though but it probably wouldn't be hard to implement if you look at their existing finite-sized-particle packages. $\endgroup$
    – lemon
    Feb 9 '18 at 23:13
  • $\begingroup$ I'm assuming you're really asking to simulate a non-ideal gas? From what I remember, an ideal gas assumes the extent of the gas particles is negligible, and that orientation is unimportant $\endgroup$
    – Cort Ammon
    Feb 10 '18 at 0:07
  • $\begingroup$ @CortAmmon thanks, corrected. I had in mind "not interacting via a potential." $\endgroup$
    – foneyoscar
    Feb 10 '18 at 0:57
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    $\begingroup$ I'm voting to close this question as off-topic because it's a request for software and not about physics. $\endgroup$
    – Kyle Kanos
    Feb 27 '18 at 11:41
  • $\begingroup$ @KyleKanos It's about software to simulate physics. It's not so clear that questions like this one should be considered off-topic (see for example physics.meta.stackexchange.com/questions/9912/…). $\endgroup$
    – valerio
    Feb 27 '18 at 13:01

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:

  • cube
  • cone
  • cylinder
  • prism
  • sphere
  • plane

Plus the union/intersection of different shapes.


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