Cassandra: An open source Monte Carlo package for molecular simulation
Top Cited Papers
- 24 April 2017
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 38 (19) , 1727-1739
Abstract
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.Keywords
Funding Information
- National Science Foundation (ACI‐1339785)
- Air Force Office of Scientific Research (AFOSR FA9550‐10‐1‐0244, AFOSR FA9550‐14‐1‐0306, subaward 421‐21‐068)
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