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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.

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  1. mbuild mbuild Public

    A hierarchical, component based molecule builder

    Python 199 81

  2. foyer foyer Public

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

    Python 134 76

  3. gmso gmso Public

    Flexible storage of chemical topology for molecular simulation

    Python 64 37

  4. mosdef-workflows mosdef-workflows Public

    Sample molecular simulation workflows using a MoSDeF and community tools

    Jupyter Notebook 15 24

  5. mosdef_tutorials mosdef_tutorials Public

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

    Jupyter Notebook 27 19

  6. msibi msibi Public

    A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)

    Python 17 14

Repositories

Showing 10 of 28 repositories
  • mbuild Public

    A hierarchical, component based molecule builder

    mosdef-hub/mbuild’s past year of commit activity
    Python 199 81 58 (18 issues need help) 3 Updated Oct 13, 2025
  • gmso Public

    Flexible storage of chemical topology for molecular simulation

    mosdef-hub/gmso’s past year of commit activity
    Python 64 MIT 37 109 (2 issues need help) 9 Updated Oct 13, 2025
  • Grouper Public

    A repo for working with molecular group graphs

    mosdef-hub/Grouper’s past year of commit activity
    Python 4 MIT 1 3 1 Updated Oct 13, 2025
  • foyer Public

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

    mosdef-hub/foyer’s past year of commit activity
    Python 134 MIT 76 54 (2 issues need help) 9 Updated Oct 13, 2025
  • forcefield-utilities Public

    MISC Utilities for MoSDeF Forcefields conversion

    mosdef-hub/forcefield-utilities’s past year of commit activity
    Python 2 MIT 7 6 1 Updated Oct 13, 2025
  • msibi Public

    A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)

    mosdef-hub/msibi’s past year of commit activity
    Python 17 MIT 14 1 0 Updated Oct 1, 2025
  • reproducibility_study Public archive

    Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

    mosdef-hub/reproducibility_study’s past year of commit activity
    Jupyter Notebook 7 MIT 14 0 3 Updated Sep 22, 2025
  • mosdef-hub.github.io Public

    Umbrella Website for MoSDeF

    mosdef-hub/mosdef-hub.github.io’s past year of commit activity
    HTML 2 MIT 5 9 (3 issues need help) 3 Updated Aug 2, 2024
  • FOMMS-MoSDeF-Workshop Public
    mosdef-hub/FOMMS-MoSDeF-Workshop’s past year of commit activity
    Jupyter Notebook 4 0 0 0 Updated Aug 1, 2024
  • MoSDeF-workshop Public

    Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022

    mosdef-hub/MoSDeF-workshop’s past year of commit activity
    Jupyter Notebook 2 MIT 3 0 0 Updated Jul 30, 2024
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