Open Force Field Initiative

Repositories

• bespoke-fit

  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  Python MIT 0 2 7 1 Updated Mar 5, 2021

• openff-qcsubmit

  Automated tools for submitting molecules to QCFractal
  Python MIT 2 5 24 4 Updated Mar 5, 2021

• 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

  molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception
  Jupyter Notebook MIT 41 136 252 (1 issue needs help) 19 Updated Mar 5, 2021

• openforcefield.org

  Hugo website source for openforcefield.org

  website hugo kube openforcefield
  JavaScript 9 6 10 0 Updated Mar 5, 2021

• openff-system

  A molecular system object from the Open Force Field Initiative
  Python MIT 3 4 32 7 Updated Mar 4, 2021

• qca-dataset-submission

  Data generation and submission scripts for the QCArchive ecosystem.
  Jupyter Notebook BSD-3-Clause 4 10 46 8 Updated Mar 3, 2021

• openff-recharge

  An automated framework for optimising molecular partial charges against electrostatic potential data using bond-charge corrections
  Python MIT 0 5 0 0 Updated Feb 25, 2021

• openff-benchmark

  Comparison benchmarks between public force fields and Open Force Field Initiative force fields
  Python MIT 0 4 15 8 Updated Feb 25, 2021

• cheminformatics-toolkit-equivalence

  Resources for benchmarking cheminformatics toolkits for equivalent molecule processing behavior
  MIT 0 0 0 1 Updated Feb 24, 2021

• openff-evaluator

  A physical property evaluation toolkit from the Open Forcefield Consortium.

  validation openmm assessment force-field physical-properties forcefield openforcefield
  Python 6 25 4 1 Updated Feb 18, 2021

• PLBenchmarks

  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  Python 0 10 6 0 Updated Feb 16, 2021

• openff-forcefields

  Force fields produced by the Open Force Field Initiative
  Python CC-BY-4.0 8 29 3 0 Updated Feb 15, 2021

• status

  Assorted maintenance tools within the Open Force Field software stack
  MIT 1 3 7 1 Updated Jan 19, 2021

• toolkit-installer-constructor

  Recipe for making single-file installers of the Open Force Field toolkit
  Python 1 1 2 0 Updated Jan 19, 2021

• openforcefield-forcebalance

  Optimization of OpenFF parameters using ForceBalance and QCArchive
  Python 3 9 3 4 Updated Jan 19, 2021

• FE-Benchmarks-Best-Practices
  Jupyter Notebook 0 4 1 0 Updated Jan 17, 2021

• openff-cli

  Command line utilities for the Open Force Field software stack
  Python MIT 0 0 6 1 Updated Dec 21, 2020

• cmiles

  Generate canonical molecule identifiers for quantum chemistry database

  database cheminformatics quantum-chemistry forcefield forcefield-parameterization
  Jupyter Notebook 3 15 17 1 Updated Dec 16, 2020

• Arsenic

  Package for consistent reporting of relative free energy results
  Jupyter Notebook MIT 2 5 7 2 Updated Oct 30, 2020

• release-1-benchmarking

  Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.
  Jupyter Notebook MIT 0 6 0 0 Updated Oct 1, 2020

• amber-ff-porting

  Scratch space for porting amber FFs into SMIRNOFF format
  Python 0 1 10 0 Updated Sep 25, 2020

• fragmenter

  Fragment molecules for quantum mechanics torsion scans

  force-field forcefield nsf-grant-che-1738979 forcefield-parameterization
  Python 4 15 16 0 Updated Aug 16, 2020

• nistdataselection

  Records the tools and decisions used to select NIST data for curation.
  Python MIT 0 3 9 2 Updated May 19, 2020

• CMILES-Cloud

  CMILES, but in the cloud.
  Python MIT 0 2 0 0 Updated Apr 23, 2020

• smirnoff99Frosst

  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  Python CC-BY-4.0 6 21 15 1 Updated Apr 13, 2020

• dangerbot

  A bot that applies OpenFF software best practices
  Ruby 0 1 4 0 Updated Feb 14, 2020

• bayes-implicit-solvent

  experiments with Bayesian calibration of implicit solvent models
  Jupyter Notebook MIT 1 3 1 0 Updated Feb 12, 2020

• openmmgbsa
  Python MIT 0 0 1 1 Updated Nov 11, 2019

• open-forcefield-data

  Datasets for open forcefield parameterization and development
  Jupyter Notebook MIT 7 11 3 0 Updated Sep 22, 2019

• best-practices-observables

  Best practices for calculating observables via simulation
  TeX MIT 2 1 0 2 Updated May 21, 2019