Jindal K Shah, Eliseo Marin-Rimoldi, Ryan Gotchy Mullen, Brian P Keene, Sandip Khan, Andrew S Paluch, Neeraj Rai, Lucienne L Romanielo, Thomas W Rosch, Brian Yoo, Edward J Maginn
Cassandra is an open source atomistic Monte Carlo software package that is effective in simulating the thermodynamic properties of fluids and solids. The different features and algorithms used in Cassandra are described, along with implementation details and theoretical underpinnings to various methods used. Benchmark and example calculations are shown, and information on how users can obtain the package and contribute to it are provided. © 2017 Wiley Periodicals, Inc.
April 24, 2017: Journal of Computational Chemistry