MoSDeF - the Molecular Simulation Design Framework

mbuild

A hierarchical, component based molecule builder

foyer

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

gmso

Flexible storage of chemical topology for molecular simulation

mosdef_tutorials

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

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

msibi

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

nanoparticle_optimization

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

reproducibility_study

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

forcefield_template

A template repo for disseminating force fields with foyer

forcefield_perfluoroethers

foyer force field for perfluoroethers

foyer_tutorials

A set of tutorials to introduce new users to Foyer

mbuild-examples

mBuild examples

mosdef_slitpore

A variety of water and carbon slit-pore simulations

forcefield-utilities

MISC Utilities for MoSDeF Forcefields conversion

metamds

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

molbox

mosdef-hub.github.io

Umbrella Website for MoSDeF

MoSDeF-workshop

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

gmso-examples

Demonstrating GMSO as a backend for preparing molecular simulation

mbuild_binder

CECAM-MoSDeF-Workshop

Materials for the MoSDeF tutorial at the 2023 CECAM workshop

gmso_showcase

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

mdsblocks

mosdef-slideshow

Interactive showcase of the MoSDeF framework features.

simgen