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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 224 82

  2. foyer foyer Public

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

    Python 148 80

  3. gmso gmso Public

    Flexible storage of chemical topology for molecular simulation

    Python 73 38

  4. mosdef-workflows mosdef-workflows Public

    Sample molecular simulation workflows using a MoSDeF and community tools

    Jupyter Notebook 18 25

  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 20 16

Repositories

Showing 10 of 32 repositories
  • mbuild Public

    A hierarchical, component based molecule builder

    mosdef-hub/mbuild's past year of commit activity
    Python 224 82 62 (18 issues need help) 5 Updated Sep 9, 2026
  • gmso Public

    Flexible storage of chemical topology for molecular simulation

    mosdef-hub/gmso's past year of commit activity
    Python 73 MIT 38 112 (2 issues need help) 10 Updated Sep 7, 2026
  • Grouper Public

    A repo for working with molecular group graphs

    mosdef-hub/Grouper's past year of commit activity
    Python 4 MIT 1 5 2 Updated Sep 7, 2026
  • foyer Public

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

    mosdef-hub/foyer's past year of commit activity
    Python 148 MIT 80 54 (2 issues need help) 7 Updated Sep 7, 2026
  • 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 Aug 31, 2026
  • Polylattice Public

    This repository contains a set of functions and tutorials for creating crosslinked polymer compounds ready to use in a diverse array of simulation engines leveraging the functionality of the MoSDeF simulation suite.

    mosdef-hub/Polylattice's past year of commit activity
    Python 1 MIT 0 0 0 Updated Jul 19, 2026
  • 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 20 MIT 16 4 0 Updated Jun 2, 2026
  • SClipids Public Forked from chloeoframe/SClipids
    mosdef-hub/SClipids's past year of commit activity
    Python 0 1 0 0 Updated Jan 15, 2026
  • muscl Public Forked from PTC-CMC/muscl

    A coarse-grained force field derived using the multi-state iterative Boltzmann inversion method (MSIBI) for simulating stratum corneum lipids .

    mosdef-hub/muscl's past year of commit activity
    0 1 0 0 Updated Jan 15, 2026
  • 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
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