Open Force Field Initiative
Pinned repositories
Repositories
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bespoke-fit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
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openff-qcsubmit
Automated tools for submitting molecules to QCFractal
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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.io
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openff-system
A molecular system object from the Open Force Field Initiative
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qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
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openff-recharge
An automated framework for optimising molecular partial charges against electrostatic potential data using bond-charge corrections
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openff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
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cheminformatics-toolkit-equivalence
Resources for benchmarking cheminformatics toolkits for equivalent molecule processing behavior
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openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
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PLBenchmarks
Protein-Ligand Benchmark Dataset for Free Energy Calculations
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openff-forcefields
Force fields produced by the Open Force Field Initiative
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status
Assorted maintenance tools within the Open Force Field software stack
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toolkit-installer-constructor
Recipe for making single-file installers of the Open Force Field toolkit
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openforcefield-forcebalance
Optimization of OpenFF parameters using ForceBalance and QCArchive
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openff-cli
Command line utilities for the Open Force Field software stack
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cmiles
Generate canonical molecule identifiers for quantum chemistry database
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Arsenic
Package for consistent reporting of relative free energy results
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release-1-benchmarking
Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.
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amber-ff-porting
Scratch space for porting amber FFs into SMIRNOFF format
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fragmenter
Fragment molecules for quantum mechanics torsion scans
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nistdataselection
Records the tools and decisions used to select NIST data for curation.
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CMILES-Cloud
CMILES, but in the cloud.
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smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
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dangerbot
A bot that applies OpenFF software best practices
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bayes-implicit-solvent
experiments with Bayesian calibration of implicit solvent models
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open-forcefield-data
Datasets for open forcefield parameterization and development
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best-practices-observables
Best practices for calculating observables via simulation