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MoSDeF - the Molecular Simulation Design Framework

MoSDeF builds, atom types, and parametrizes arbitrary chemical systems for molecular simulation in an engine agnostic manner.


  1. mbuild Public

    A hierarchical, component based molecule builder

    Python 101 69

  2. foyer Public

    A package for atom-typing as well as applying and disseminating forcefields

    Python 59 61

  3. gmso Public

    Flexible storage of chemical topology for molecular simulation

    Python 22 26

  4. Sample molecular simulation workflows using a MoSDeF and community tools

    Jupyter Notebook 9 20

  5. A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit

    Jupyter Notebook 15 14


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