TRUE Simulations
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.
Flexibility
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
simulation engines.
Because systems are constructed in a hierarchical, scriptable fashion, modifications to system
chemistry can be easily made, allowing for screening over chemical space.
Community
MoSDeF is designed to allow system construction scripts to be easily made into easy to distribute libraries; similarly, forcefield files contain parameters and their usage rules that can be easily shared and version controlled.
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Mosdef Gitter
Github Organization
Quick Start
Details | GitHub | Binder |
---|---|---|
MosDeF Tutorials: Curated tutorials for the MosDeF Framework | ||
mBuild Tutorials: Curated tutorials for mBuild | ||
Foyer Tutorials: Curated tutorials for Foyer |
Quick Peek
Foundational MoSDeF Repositories
Other MoSDeF Projects
Projects Using MoSDeF
Also, checkout projects from our collaborators: Boise State | Michigan | Notre Dame | Wayne State.
Collaborators
MoSDeF is supported by a Cyberinfrastructure for Sustained Scientific
Innovation (CSSI) grant funded by the National Science Foundation Office of Advanced
Cyberinfrastructure.
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