RASPA3
A classical simulation package emphasizing Monte Carlo sampling of fluids and adsorption in nanoporous materials, with multiple statistical ensembles.
Where it fits
Adsorption isotherms and fluid thermodynamics with suitable molecular and framework models.
Limits and practical considerations
Force-field transferability and sampling remain critical; some flexible-system features are experimental.
Licensing and access
Public source with an MIT-style licence in the official repository; check the release licence and bundled data.