mosdef-hub repositories

32 repositories

gmso
Public
Flexible storage of chemical topology for molecular simulation
Python
•
MIT License
•38•73•113•8•Updated Sep 24, 2026Sep 24, 2026
mbuild
Public
A hierarchical, component based molecule builder
python molecular-dynamics molecular-simulation
python molecular-dynamics molecular-simulation mosdef molecule-builder mbuild
Python
•
Other
•82•226•62•4•Updated Sep 24, 2026Sep 24, 2026
foyer
Public
A package for atom-typing as well as applying and disseminating forcefields
python molecular-dynamics molecular-simulation
python molecular-dynamics molecular-simulation force-field foyer atom-typing disseminating-forcefields
Python
•
MIT License
•80•148•54•7•Updated Sep 21, 2026Sep 21, 2026
Grouper
Public
A repo for working with molecular group graphs
Python
•
MIT License
•1•4•5•2•Updated Sep 21, 2026Sep 21, 2026
msibi
Public
A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)
python molecular-dynamics molecular-simulation
python molecular-dynamics molecular-simulation coarse-grained-molecular-dynamics force-field coarse-graining
Python
•
MIT License
•16•20•4•0•Updated Sep 17, 2026Sep 17, 2026
forcefield-utilities
Public
MISC Utilities for MoSDeF Forcefields conversion
Python
•
MIT License
•7•2•6•1•Updated Aug 31, 2026Aug 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 lever…
Python
•
MIT License
•0•1•0•0•Updated Jul 19, 2026Jul 19, 2026
SClipids
Public
Python
•1•0•0•0•Updated Jan 15, 2026Jan 15, 2026
muscl
Public
A coarse-grained force field derived using the multi-state iterative Boltzmann inversion method (MSIBI) for simulating stratum corneum lipids .
1•0•0•0•Updated Jan 15, 2026Jan 15, 2026
reproducibility_study
Public archive
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
Jupyter Notebook
•
MIT License
•14•7•0•3•Updated Sep 22, 2025Sep 22, 2025
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•4•0•0•Updated Aug 1, 2024Aug 1, 2024
MoSDeF-workshop
Public
Collection of tutorials and example workflows for MoSDeF workshop at FOMMS 2022
workshop tutorials mosdef
workshop tutorials mosdef
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
mosdef mbuild foyer-tutorials
mosdef mbuild foyer-tutorials mbuild-tutorials mosdef-tutorials
Jupyter Notebook
•19•27•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
python molecular-dynamics molecular-simulation
python molecular-dynamics molecular-simulation
Jupyter Notebook
•25•18•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
•6•3•1•1•Updated Dec 7, 2021Dec 7, 2021
nanoparticle_optimization
Public
NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching
Jupyter Notebook
•7•12•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•4•1•1•Updated Jun 15, 2021Jun 15, 2021
mbuild_tutorials
Public
A set of tutorials to introduce new users to mBuild
Jupyter Notebook
•11•11•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
mbuild_bilayer
Public
Bilayer builder recipe for mBuild.
Python
•
MIT License
•4•0•0•0•Updated Dec 11, 2019Dec 11, 2019
forcefield_template
Public
A template repo for disseminating force fields with foyer
molecular-dynamics molecular-simulation force-field
molecular-dynamics molecular-simulation force-field
Python
•8•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

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MoSDeF - the Molecular Simulation Design Framework

All

32 repositories

gmso

mbuild

foyer

Grouper

msibi

forcefield-utilities

Polylattice

SClipids

muscl

reproducibility_study

mosdef-hub.github.io

FOMMS-MoSDeF-Workshop

MoSDeF-workshop

mosdef_tutorials

CECAM-MoSDeF-Workshop

mosdef-slideshow

mosdef-workflows

gmso_showcase

mbuild-examples

nanoparticle_optimization

molbox

foyer_tutorials

mbuild_tutorials

mosdef_slitpore

forcefield_perfluoroethers

gmso-examples

mbuild_bilayer

forcefield_template

metamds

mbuild_binder

Repositories list

32 repositories