Skip to content
@mosdef-hub

MoSDeF - the Molecular Simulation Design Framework

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

Pinned

  1. mbuild mbuild Public

    A hierarchical, component based molecule builder

    Python 168 79

  2. foyer foyer Public

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

    Python 114 75

  3. gmso gmso Public

    Flexible storage of chemical topology for molecular simulation

    Python 51 31

  4. mosdef-workflows mosdef-workflows Public

    Sample molecular simulation workflows using a MoSDeF and community tools

    Jupyter Notebook 13 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 24 18

Repositories

Showing 10 of 26 repositories
  • gmso Public

    Flexible storage of chemical topology for molecular simulation

    mosdef-hub/gmso’s past year of commit activity
    Python 51 MIT 31 95 (2 issues need help) 8 Updated Jun 18, 2024
  • mbuild Public

    A hierarchical, component based molecule builder

    mosdef-hub/mbuild’s past year of commit activity
    Python 168 79 58 (17 issues need help) 1 Updated Jun 17, 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 2 1 Updated May 20, 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 0 Updated May 16, 2024
  • foyer Public

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

    mosdef-hub/foyer’s past year of commit activity
    Python 114 MIT 75 50 (2 issues need help) 6 Updated May 16, 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 24 18 2 0 Updated Apr 1, 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) 4 Updated Mar 28, 2024
  • CECAM-MoSDeF-Workshop Public

    Materials for the MoSDeF tutorial at the 2023 CECAM workshop

    mosdef-hub/CECAM-MoSDeF-Workshop’s past year of commit activity
    Jupyter Notebook 0 MIT 3 0 0 Updated Sep 30, 2023
  • mosdef-slideshow Public

    Interactive showcase of the MoSDeF framework features.

    mosdef-hub/mosdef-slideshow’s past year of commit activity
    CSS 0 MIT 0 2 0 Updated Aug 11, 2022
  • 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 21, 2022
View all repositories

Top languages

Loading…

Most used topics

Loading…