Cassandra

Cassandra is an open source Monte Carlo package developed in the Maginn group at the University of Notre Dame. It is released under the GNU General Public License. Cassandra is capable of simulating any number of molecules composed of rings, chains, or both. It can be used it to simulate small organic molecules, oligomers, and ionic liquids. It handles a standard ”Class I”-type force field having fixed bond lengths, harmonic bond angles and improper angles, a CHARMM or OPLS-style dihedral potential, a Lennard-Jones 12-6 potential or Mie potential and fixed partial charges. Cassandra can simulate the following ensembles: canonical (NVT), isothermal-isobaric (NPT), grand (muVT), osmotic (muPT), and Gibbs (NVT and NPT versions). Cassandra uses OpenMP parallelization and comes with a number of scripts, utilities and examples to help with simulation setup. You can download it for free from this site. You will be asked for some minimal information before downloading the code so that we can let you know when new versions are released

Keywords for this software

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