MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software

• Published in: Journal of computational chemistry Vol. 42; no. 18; pp. 1321 - 1331
• Main Authors: DeFever, Ryan S., Matsumoto, Ray A., Dowling, Alexander W., Cummings, Peter T., Maginn, Edward J.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.07.2021; Wiley Subscription Services, Inc
• Subjects: Graphene; Interoperability; Molecular dynamics; molecular modeling; Monte Carlo; open source software; Porous media; Python; reproducible research; Simulation; Software; thermodynamics; Workflow; thermodynamics; Monte Carlo; open source software; molecular modeling; reproducible research

We introduce a new Python interface for the Cassandra Monte Carlo software, molecular simulation design framework (MoSDeF) Cassandra. MoSDeF Cassandra provides a simplified user interface, offers broader interoperability with other molecular simulation codes, enables the construction of programmatic...