MoSDeF Cassandra

MoSDeF Cassandra provides a Python interface to the Cassandra Monte Carlo software for constructing reproducible and high-throughput molecular simulation workflows.

Key Features:

• Python programmatic workflow construction: Exposes Cassandra Monte Carlo functionality through Python to express simulation workflows as programmatic scripts.
• Interoperability: Enables integration with other molecular simulation codes and broader computational frameworks.
• Reproducibility and workflow management: Supports construction of programmatic, reproducible simulation workflows that can be captured in script form.
• High-throughput Monte Carlo infrastructure: Provides infrastructure to support large-scale, high-throughput Monte Carlo studies.
• Integration with MoSDeF: Connects with the Molecular Simulation Design Framework (MoSDeF) to extend functionality and workflow composition.

Scientific Applications:

• Adsorption in porous media: Simulates adsorption processes within porous materials to probe material properties.
• Combined molecular dynamics–Monte Carlo workflows: Supports workflows that combine molecular dynamics and Monte Carlo methods, for example computing lateral diffusivity in graphene slit pores.

Methodology:

MoSDeF Cassandra exposes Cassandra Monte Carlo through Python and reduces complex simulation workflows to a few Python files that can be version-controlled and shared.