Repositories list

• foyer

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

  molecular-dynamicsmolecular-simulationforce-field+ 4pythonfoyeratom-typingdisseminating-forcefields

  Python

  •

  MIT License

  •78•121•54•7•Updated Dec 10, 2024Dec 10, 2024

• mbuild

  Public
  A hierarchical, component based molecule builder

  pythonmolecular-dynamicsmolecular-simulation+ 3mosdefmolecule-buildermbuild

  Python

  •

  Other

  •81•175•63•2•Updated Dec 10, 2024Dec 10, 2024

• gmso

  Public
  Flexible storage of chemical topology for molecular simulation

  Python

  •

  MIT License

  •33•52•102•12•Updated Dec 10, 2024Dec 10, 2024

• reproducibility_study

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

  Jupyter Notebook

  •

  MIT License

  •14•6•2•4•Updated Dec 6, 2024Dec 6, 2024

• forcefield-utilities

  Public
  MISC Utilities for MoSDeF Forcefields conversion

  Python

  •

  MIT License

  •6•2•6•1•Updated Oct 8, 2024Oct 8, 2024

• msibi

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

  molecular-dynamicsmolecular-simulationforce-field+ 1python

  Python

  •

  MIT License

  •13•12•7•1•Updated Aug 22, 2024Aug 22, 2024

• mosdef-hub.github.io

  Public
  Umbrella Website for MoSDeF

  HTML

  •

  MIT License

  •5•2•9•3•Updated Aug 2, 2024Aug 2, 2024

• FOMMS-MoSDeF-Workshop

  Public
  Jupyter Notebook

  •0•3•0•0•Updated Aug 1, 2024Aug 1, 2024

• MoSDeF-workshop

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

  tutorialsmosdefworkshop

  Jupyter Notebook

  •

  MIT License

  •3•2•0•0•Updated Jul 30, 2024Jul 30, 2024

• mosdef_tutorials

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

  mosdefmbuildfoyer-tutorials+ 2mbuild-tutorialsmosdef-tutorials

  Jupyter Notebook

  •18•25•2•0•Updated Apr 1, 2024Apr 1, 2024

• CECAM-MoSDeF-Workshop

  Public
  Materials for the MoSDeF tutorial at the 2023 CECAM workshop

  Jupyter Notebook

  •

  MIT License

  •3•0•0•0•Updated Sep 30, 2023Sep 30, 2023

• mosdef-slideshow

  Public
  Interactive showcase of the MoSDeF framework features.

  CSS

  •

  MIT License

  •0•0•2•0•Updated Aug 11, 2022Aug 11, 2022

• mosdef-workflows

  Public
  Sample molecular simulation workflows using a MoSDeF and community tools

  pythonmolecular-dynamicsmolecular-simulation

  Jupyter Notebook

  •23•14•13•7•Updated Jul 19, 2022Jul 19, 2022

• gmso_showcase

  Public
  Interactive demo/tutorial of current GMSO features and design decisions.

  Jupyter Notebook

  •

  MIT License

  •1•0•1•0•Updated Jul 5, 2022Jul 5, 2022

• mbuild-examples

  Public
  mBuild examples

  Jupyter Notebook

  •

  MIT License

  •5•3•1•1•Updated Dec 7, 2021Dec 7, 2021

• nanoparticle_optimization

  Public
  NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching

  Jupyter Notebook

  •6•10•2•0•Updated Oct 8, 2021Oct 8, 2021

• molbox

  Public
  Python

  •

  Other

  •2•2•0•0•Updated Jul 1, 2021Jul 1, 2021

• foyer_tutorials

  Public
  A set of tutorials to introduce new users to Foyer

  Jupyter Notebook

  •6•3•1•1•Updated Jun 15, 2021Jun 15, 2021

• mbuild_tutorials

  Public
  A set of tutorials to introduce new users to mBuild

  Jupyter Notebook

  •11•10•3•1•Updated Jun 14, 2021Jun 14, 2021

• mosdef_slitpore

  Public
  A variety of water and carbon slit-pore simulations

  Python

  •

  MIT License

  •4•4•7•1•Updated Jan 28, 2021Jan 28, 2021

• forcefield_perfluoroethers

  Public
  foyer force field for perfluoroethers

  Jupyter Notebook

  •5•3•2•1•Updated Nov 5, 2020Nov 5, 2020

• gmso-examples

  Public
  Demonstrating GMSO as a backend for preparing molecular simulation

  MIT License

  •2•1•1•2•Updated Mar 23, 2020Mar 23, 2020

• forcefield_template

  Public
  A template repo for disseminating force fields with foyer

  molecular-dynamicsmolecular-simulationforce-field

  Python

  •9•6•5•1•Updated Aug 11, 2017Aug 11, 2017

• metamds

  Public archive
  metamds is currently read-only; see signac.io for a recommended data and workflow manager

  Python

  •

  MIT License

  •3•2•5•0•Updated Jan 30, 2017Jan 30, 2017

• mbuild_binder

  Public archive
  Jupyter Notebook

  •0•1•0•0•Updated Jun 17, 2016Jun 17, 2016

• simgen

  Public archive
  Python

  •

  MIT License

  •0•0•0•0•Updated Feb 16, 2016Feb 16, 2016

• mdsblocks

  Public archive
  JavaScript

  •0•0•5•0•Updated Feb 15, 2016Feb 15, 2016