There are no reviews yet. Be the first to send feedback to the community and the maintainers!
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.ioprotein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculationsopenff-forcefields
Force fields produced by the Open Force Field Initiativeopenff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.openff-bespokefit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.openff-fragmenter
Fragment molecules for quantum mechanics torsion scansqca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF formatopenff-qcsubmit
Automated tools for submitting molecules to QCFractalcmiles
Generate canonical molecule identifiers for quantum chemistry databasealchemiscale
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Homeopenff-recharge
An automated framework for generating optimized partial charges for moleculessmarty
Chemical perception tree automated exploration tool.openff-sage
Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.protein-ligand-benchmark-livecoms
open-forcefield-group
For discussing and aggregating data for force field developmentopenff-nagl
OpenFF NAGLopen-forcefield-data
Datasets for open forcefield parameterization and developmentopenforcefield-forcebalance
Optimization of OpenFF parameters using ForceBalance and QCArchiveopenff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fieldsopenff-units
A common units module for the OpenFF software stackopen-forcefield-tools
Tools for open forcefield developmentopenff-arsenic
Package for consistent reporting of relative free energy resultspolymer_examples
Example polymers for testing.openforcefield.org
Hugo website source for openforcefield.orgsmirnoff-plugins
Plugins to enable using custom functional forms in SMIRNOFF based force fields2021-bespokefit-workshop
MiniDrugBank
A repository to track the creation and evolution of the MiniDrugBank Molecule setbayes-implicit-solvent
experiments with Bayesian calibration of implicit solvent modelsrelease-1-benchmarking
Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.status
Assorted maintenance tools within the Open Force Field software stackproteinbenchmark
Benchmarks for OpenFF protein force fieldsnistdataselection
Records the tools and decisions used to select NIST data for curation.openff-models
Helper classes for Pydantic compatibility in the OpenFF stackopenff-sphinx-theme
A material-based, responsive theme inspired by mkdocs-materialyammbs
Internal tool for benchmarking force fieldsCMILES-Cloud
CMILES, but in the cloud.openff-amber-ff-ports
Data repository for distributing Amber force fields in the SMIRNOFF formatalchemiscale-fah
protocols and compute service for using alchemiscale with Folding@Homeamber-ff-porting
Scratch space for porting amber FFs into SMIRNOFF formatstandards
A repository of the standards employed across the Open Force Field Consortium.best-practices-observables
Best practices for calculating observables via simulationcheminformatics-toolkit-equivalence
Resources for benchmarking cheminformatics toolkits for equivalent molecule processing behaviordangerbot
A bot that applies OpenFF software best practicesqca-dataset-submission-next-test
toolkit-installer-constructor
Recipe for making single-file installers of the Open Force Field toolkitopenff-reference
(EXPERIMENTAL) Distributing reference energies for SMIRNOFF implementationsLove Open Source and this site? Check out how you can help us