Open Force Field Initiative

All

78 repositories

openff-docs
Public
Documentation for the Open Force Field ecosystem
Jupyter Notebook
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MIT License
•2•0•17•7•Updated Feb 23, 2025Feb 23, 2025
anything-goes
Public
A repo for anything users/developers find interesting and want to share
Jupyter Notebook
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MIT License
•2•7•1•0•Updated Feb 21, 2025Feb 21, 2025
openff-interchange
Public
A project (and object) for storing, manipulating, and converting molecular mechanics data.
openmm interoperability molecular-simulation lammps gromacs amber forcefield
Python
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MIT License
•24•72•78•6•Updated Feb 21, 2025Feb 21, 2025
yammbs
Public
Internal tool for benchmarking force fields
force-fields molecular-modeling
Jupyter Notebook
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MIT License
•1•4•3•1•Updated Feb 21, 2025Feb 21, 2025
protein-param-fit
Public
Python
•
MIT License
•2•1•0•1•Updated Feb 21, 2025Feb 21, 2025
openff-utilities
Public
A collection of miscellaneous utility functions used throughout the OpenFF stack
Python
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MIT License
•3•0•1•1•Updated Feb 21, 2025Feb 21, 2025
openff-nagl
Public
OpenFF NAGL
Python
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MIT License
•3•16•12•3•Updated Feb 19, 2025Feb 19, 2025
ptm_prototype
Public
Jupyter Notebook
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MIT License
•0•2•0•0•Updated Feb 19, 2025Feb 19, 2025
openff-pablo
Public
New, independent implementation of `Topology.from_pdb`
Python
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MIT License
•0•2•25•8•Updated Feb 19, 2025Feb 19, 2025
status
Public
Assorted maintenance tools within the Open Force Field software stack
Shell
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MIT License
•3•8•6•0•Updated Feb 14, 2025Feb 14, 2025
openff-bespokefit
Public
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
Python
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MIT License
•9•64•50•7•Updated Feb 14, 2025Feb 14, 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
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Creative Commons Attribution 4.0 International
•0•3•2•0•Updated Feb 14, 2025Feb 14, 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
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MIT License
•95•327•234•8•Updated Feb 14, 2025Feb 14, 2025
qca-dataset-submission
Public
Data generation and submission scripts for the QCArchive ecosystem.
Jupyter Notebook
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Other
•6•34•51•3•Updated Feb 13, 2025Feb 13, 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
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MIT License
•18•56•36•10•Updated Feb 13, 2025Feb 13, 2025
yammbs-dataset-submission
Public
Input files and scripts for benchmarking OpenFF force fields with yammbs
Python
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MIT License
•2•0•3•8•Updated Feb 13, 2025Feb 13, 2025
openforcefield.org
Public
Hugo website source for openforcefield.org
website hugo kube openforcefield
JavaScript
•14•7•20•1•Updated Feb 12, 2025Feb 12, 2025
openff-qcsubmit
Public
Automated tools for submitting molecules to QCFractal
Python
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MIT License
•4•27•40•5•Updated Feb 12, 2025Feb 12, 2025
kubecustom
Public
Kubernetes assessment and combined control functions to handle multiple deployments.
kubernetes-python-client
Python
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MIT License
•0•0•0•0•Updated Feb 12, 2025Feb 12, 2025
protein-nmr-fit
Public
Fit protein torsions to NMR observables
Python
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MIT License
•0•0•0•0•Updated Feb 11, 2025Feb 11, 2025
review-protein-benchmark-datasets
Public
TeX
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Creative Commons Attribution 4.0 International
•0•0•0•0•Updated Feb 7, 2025Feb 7, 2025
openff-units
Public
A common units module for the OpenFF software stack
Python
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MIT License
•2•8•1•2•Updated Feb 5, 2025Feb 5, 2025
openff-fragmenter
Public
Fragment molecules for quantum mechanics torsion scans
force-field forcefield nsf-grant-che-1738979 forcefield-parameterization
Python
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MIT License
•14•42•5•1•Updated Feb 5, 2025Feb 5, 2025
proteinbenchmark
Public
Benchmarks for OpenFF protein force fields
Python
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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
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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
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MIT License
•2•3•6•3•Updated Jan 7, 2025Jan 7, 2025
openff-forcefields
Public
Force fields produced by the Open Force Field Initiative
Python
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Creative Commons Attribution 4.0 International
•24•146•7•0•Updated Jan 7, 2025Jan 7, 2025
openff-recharge
Public
An automated framework for generating optimized partial charges for molecules
Python
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MIT License
•4•33•3•1•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
smirnoff-plugins
Public
Plugins to enable using custom functional forms in SMIRNOFF based force fields
Python
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MIT License
•7•8•2•1•Updated Dec 2, 2024Dec 2, 2024