Introduction

Cassandra is an open source 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 and ionic liquids. It handles standard ‘’Class I’’-type force fields having fixed bond lengths, harmonic bond angles and improper angles, a CHARMM or OPLS-style dihedral potential, a Lennard-Jones 12-6 potential and fixed partial charges. It does not treat flexible bond lengths. Cassandra uses OpenMP parallelization and comes with a number of scripts, utilities and examples to help with simulation setup.

Cassandra is capable of simulating systems in the following ensembles:

  • Canonical (NVT)
  • Isothermal-isobaric (NPT)
  • Grand canonical (\(\mu\)VT)
  • Constant volume Gibbs (NVT-Gibbs)
  • Constant pressure Gibbs (NPT- Gibbs)