Open Force Field Initiative

All

79 repositories

openff-interchange
Public
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openmm interoperability molecular-simulation lammps gromacs amber forcefield
Python
•
MIT License
•24•73•79•7•Updated Mar 25, 2025Mar 25, 2025
openff-evaluator
Public
A physical property evaluation toolkit from the Open Forcefield Consortium.
validation openmm assessment force-field physical-properties forcefield openforcefield thermoml
Python
•
MIT License
•18•56•40•9•Updated Mar 25, 2025Mar 25, 2025
openff-docs
Public
Documentation for the Open Force Field ecosystem
Jupyter Notebook
•
MIT License
•2•0•15•1•Updated Mar 25, 2025Mar 25, 2025
qca-dataset-submission
Public
Data generation and submission scripts for the QCArchive ecosystem.
Jupyter Notebook
•
Other
•6•35•54•4•Updated Mar 24, 2025Mar 24, 2025
yammbs
Public
Internal tool for benchmarking force fields
force-fields molecular-modeling
Jupyter Notebook
•
MIT License
•2•4•5•0•Updated Mar 24, 2025Mar 24, 2025
anything-goes
Public
A repo for anything users/developers find interesting and want to share
Jupyter Notebook
•
MIT License
•2•9•1•1•Updated Mar 24, 2025Mar 24, 2025
openff-pablo
Public
New, independent implementation of `Topology.from_pdb`
Python
•
MIT License
•1•5•29•8•Updated Mar 24, 2025Mar 24, 2025
yammbs-dataset-submission
Public
Input files and scripts for benchmarking OpenFF force fields with yammbs
Python
•
MIT License
•2•0•3•6•Updated Mar 24, 2025Mar 24, 2025
review-protein-benchmark-datasets
Public
TeX
•
Creative Commons Attribution 4.0 International
•0•0•0•0•Updated Mar 23, 2025Mar 23, 2025
openforcefield.org
Public
Hugo website source for openforcefield.org
website hugo kube openforcefield
JavaScript
•14•7•20•3•Updated Mar 22, 2025Mar 22, 2025
openff-nagl-models
Public
This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.
Python
•
Creative Commons Attribution 4.0 International
•0•3•5•1•Updated Mar 21, 2025Mar 21, 2025
openff-toolkit
Public
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization
Python
•
MIT License
•95•335•232•5•Updated Mar 20, 2025Mar 20, 2025
kubecustom
Public
Kubernetes assessment and combined control functions to handle multiple deployments.
kubernetes-python-client
Python
•
MIT License
•0•0•0•0•Updated Mar 19, 2025Mar 19, 2025
openff-bespokefit
Public
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Python
•
MIT License
•10•66•48•6•Updated Mar 18, 2025Mar 18, 2025
openff-nagl
Public
OpenFF NAGL
Python
•
MIT License
•3•16•14•4•Updated Mar 18, 2025Mar 18, 2025
openff-recharge
Public
An automated framework for generating optimized partial charges for molecules
Python
•
MIT License
•5•34•4•2•Updated Mar 14, 2025Mar 14, 2025
besmarts-smee-refit
Public
Jupyter Notebook
•
MIT License
•0•0•0•1•Updated Mar 14, 2025Mar 14, 2025
status
Public
Assorted maintenance tools within the Open Force Field software stack
Shell
•
MIT License
•3•9•5•0•Updated Mar 12, 2025Mar 12, 2025
ptm_prototype
Public
Jupyter Notebook
•
MIT License
•0•5•0•0•Updated Mar 7, 2025Mar 7, 2025
openff-qcsubmit
Public
Automated tools for submitting molecules to QCFractal
Python
•
MIT License
•4•27•39•5•Updated Mar 7, 2025Mar 7, 2025
openff-units
Public
A common units module for the OpenFF software stack
Python
•
MIT License
•2•9•1•2•Updated Mar 5, 2025Mar 5, 2025
openff-fragmenter
Public
Fragment molecules for quantum mechanics torsion scans
force-field forcefield nsf-grant-che-1738979 forcefield-parameterization
Python
•
MIT License
•14•43•5•0•Updated Mar 4, 2025Mar 4, 2025
openff-utilities
Public
A collection of miscellaneous utility functions used throughout the OpenFF stack
Python
•
MIT License
•4•1•2•0•Updated Feb 28, 2025Feb 28, 2025
openff-forcefields
Public
Force fields produced by the Open Force Field Initiative
Python
•
Creative Commons Attribution 4.0 International
•24•148•7•0•Updated Feb 27, 2025Feb 27, 2025
protein-param-fit
Public
Python
•
MIT License
•2•2•0•1•Updated Feb 21, 2025Feb 21, 2025
protein-nmr-fit
Public
Fit protein torsions to NMR observables
Python
•
MIT License
•0•0•0•0•Updated Feb 11, 2025Feb 11, 2025
proteinbenchmark
Public
Benchmarks for OpenFF protein force fields
Python
•
MIT License
•2•5•0•1•Updated Jan 23, 2025Jan 23, 2025
interchange-regression-testing
Public
Regression testing Interchange's OpenMM export against the OpenFF Toolkit
Python
•
MIT License
•1•0•2•0•Updated Jan 14, 2025Jan 14, 2025
openff-models
Public archive
Helper classes for Pydantic compatibility in the OpenFF stack
Python
•
MIT License
•2•3•6•3•Updated Jan 7, 2025Jan 7, 2025
2023-workshop-vignettes
Public
Point-in-time demonstrations of OpenFF capabilities in 2023
Jupyter Notebook
•0•4•0•1•Updated Jan 6, 2025Jan 6, 2025