Cassandra: An open source Monte Carlo package for molecular simulation
| Autor: | Jindal K. Shah, Sandip Khan, Neeraj Rai, Edward J. Maginn, Thomas W. Rosch, Eliseo Marin-Rimoldi, L. L. Romanielo, Brian P. Keene, Brian Yoo, Ryan Gotchy Mullen, Andrew S. Paluch |
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| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Computer science Monte Carlo method Molecular simulation 02 engineering and technology General Chemistry Open source software 021001 nanoscience & nanotechnology Software package 01 natural sciences Computational science Computational Mathematics Open source 0103 physical sciences Benchmark (computing) 0210 nano-technology Computer Science::Databases |
| Zdroj: | Journal of Computational Chemistry. 38:1727-1739 |
| ISSN: | 1096-987X 0192-8651 |
| DOI: | 10.1002/jcc.24807 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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