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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 176 81

  2. foyer foyer Public

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

    Python 121 78

  3. gmso gmso Public

    Flexible storage of chemical topology for molecular simulation

    Python 52 33

  4. mosdef-workflows mosdef-workflows Public

    Sample molecular simulation workflows using a MoSDeF and community tools

    Jupyter Notebook 14 23

  5. mosdef_tutorials mosdef_tutorials Public

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

    Jupyter Notebook 25 19

Repositories

Showing 10 of 27 repositories
  • foyer Public

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

    mosdef-hub/foyer’s past year of commit activity
    Python 121 MIT 78 54 (2 issues need help) 8 Updated Dec 24, 2024
  • gmso Public

    Flexible storage of chemical topology for molecular simulation

    mosdef-hub/gmso’s past year of commit activity
    Python 52 MIT 33 102 (2 issues need help) 11 Updated Dec 24, 2024
  • mbuild Public

    A hierarchical, component based molecule builder

    mosdef-hub/mbuild’s past year of commit activity
    Python 176 81 61 (17 issues need help) 2 Updated Dec 24, 2024
  • reproducibility_study Public

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

    mosdef-hub/reproducibility_study’s past year of commit activity
    Jupyter Notebook 6 MIT 14 0 4 Updated Dec 15, 2024
  • forcefield-utilities Public

    MISC Utilities for MoSDeF Forcefields conversion

    mosdef-hub/forcefield-utilities’s past year of commit activity
    Python 2 MIT 6 6 1 Updated Oct 8, 2024
  • msibi Public

    A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

    mosdef-hub/msibi’s past year of commit activity
    Python 12 MIT 13 7 1 Updated Aug 22, 2024
  • 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 3 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
  • mosdef_tutorials Public

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

    mosdef-hub/mosdef_tutorials’s past year of commit activity
    Jupyter Notebook 25 19 2 0 Updated Apr 1, 2024
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