mosdef-hub/MoSDeF-workshop

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Created over 2 years ago
Updated 4 months ago

mosdef-hub/MoSDeF-workshop

mosdef-hub

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

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

Jupyter Notebook

mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

Jupyter Notebook

msibi

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

mbuild_tutorials

A set of tutorials to introduce new users to mBuild

Jupyter Notebook

nanoparticle_optimization

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

Jupyter Notebook

reproducibility_study

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

Jupyter Notebook

forcefield_template

A template repo for disseminating force fields with foyer

mosdef_slitpore

A variety of water and carbon slit-pore simulations

forcefield_perfluoroethers

foyer force field for perfluoroethers

Jupyter Notebook

mbuild-examples

mBuild examples

Jupyter Notebook

foyer_tutorials

A set of tutorials to introduce new users to Foyer

Jupyter Notebook

mosdef-hub.github.io

Umbrella Website for MoSDeF

molbox

forcefield-utilities

MISC Utilities for MoSDeF Forcefields conversion

metamds

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

FOMMS-MoSDeF-Workshop

Jupyter Notebook

gmso-examples

Demonstrating GMSO as a backend for preparing molecular simulation

mbuild_binder

Jupyter Notebook