Classical package


Features & Capabilities

CASSANDRA is a multi-purpose Monte Carlo simulation code for the prediction of fluid phase equilibria (for pure or mixed fluids), adsorption behavior in porous materials and for relaxing complex systems. Several ensembles and force fields are supported, including the mesoscopic Mie potentials.


CASSANDRA is a modern state-of-the-art Monte Carlo package capable of simulating any number of molecules composed of rings, chains, or both. It can be used to simulate compounds such as small organic molecules, oligomers, aqueous solutions, porous materials and ionic liquids in all common ensembles, including the NVT, NPT, Gibbs and Grand Canonical ensemble. It handles all types of pair additive force fields. It is extremely fast as compared to similar simulation engines by using OpenMP parallelization.

Adsorption isotherms in porous media, liquid properties like vapor pressure, concentration profiles and even solubilities can be calculated. Physical properties predicted by CASSANDRA can be used by chemical engineers to perform equation of state modeling using SCITHERM and thermodynamics modeling for product and process design.

CASSANDRA is parallelized using OpenMPI.


  1. Maginn et. al., Journal of Computational Chemistry 2017, 38, 1727–1739
  2. McDonald, 1972. Mol. Phys. 23 pp. 41-58.
  3. Panagiotopoulos, 1987. Mol. Phys. 61 pp. 813-826.
  4. Smit, Ph. de Smedt, D. Frenkel, 1989. Phys. 68 pp. 931-950.1


A comprehensive package for Monte Carlo simulations of periodic materials in various ensembles
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