Cassandra: An open source Monte Carlo package for molecular simulation
JK Shah and E Marin-Rimoldi and RG Mullen and BP Keene and S Khan and AS Paluch and N Rai and LL Romanielo and TW Rosch and B Yoo and EJ Maginn, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1727-1739 (2017).
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. (c) 2017 Wiley Periodicals, Inc.
Return to Publications page