Through the MoSDeF integrated framework, the exact procedures used to set up and perform simulation workflows and associated metadata (i.e. the provenance) can be scripted, encapsulated, version-controlled, preserved, and later reproduced by other researchers. This allows molecular simulation studies to be conducted and published in a manner that is TRUE : “Transparent, Reproducible, Usable by others, and Extensible .” The following paper highlights these principles in details.
System construction and initialization are performed in a simulation engine agnostic fashion,
allowing users to use a single set of scripts to generate inputs for a variety of different
Because systems are constructed in a hierarchical, scriptable fashion, modifications to system chemistry can be easily made, allowing for screening over chemical space.
|MosDeF Tutorials: Curated tutorials for the MosDeF Framework|
|mBuild Tutorials: Curated tutorials for mBuild|
|Foyer Tutorials: Curated tutorials for Foyer|
Foundational MoSDeF Repositories
Other MoSDeF Projects
Projects Using MoSDeF
MoSDeF is supported by a Cyberinfrastructure for Sustained Scientific Innovation (CSSI) grant funded by the National Science Foundation Office of Advanced Cyberinfrastructure.