@openforcefield

Open Force Field Initiative

An open collaboration to explore new ideas in forcefield development. The key repository at present is openforcefield, containing our parameterization engine.

Pinned repositories

  1. openforcefield

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 34 5

  2. smirnoff99Frosst

    A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

    Python 5 4

  3. fragmenter

    Fragment molecules for quantum mechanics torsion scans

    Python 4

  4. MiniDrugBank

    A repository to track the creation and evolution of the MiniDrugBank Molecule set

    Jupyter Notebook 1 3

  5. smarty

    Chemical perception tree automated exploration tool.

    Python 11 6

  6. cmiles

    Generate canonical SMILES with canonical mapping

    Python 1

  • openforcefield.org Hugo website source

    CSS 1 3 Updated Oct 13, 2018
  • The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Jupyter Notebook 34 5 1 issue needs help Updated Oct 12, 2018
  • Fragment molecules for quantum mechanics torsion scans

    Python 4 Updated Oct 11, 2018
  • The Open Force Field effort focuses on advancing force fields for molecular simulations; this provides content for our website, openforcefield.org

    CSS 7,287 Updated Sep 29, 2018
  • Generate canonical SMILES with canonical mapping

    Python 1 Updated Sep 12, 2018
  • A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format

    Python 5 4 MIT Updated Sep 12, 2018
  • Best practices for calculating observables via simulation

    TeX 1 MIT Updated Sep 4, 2018
  • experiments with Bayesian calibration of implicit solvent models

    Jupyter Notebook MIT Updated Aug 31, 2018
  • Tools for open forcefield development

    Python 8 5 Updated Aug 30, 2018
  • Chemical perception tree automated exploration tool.

    Python 11 6 Updated Aug 14, 2018
  • A repository to track the creation and evolution of the MiniDrugBank Molecule set

    Jupyter Notebook 1 3 1 issue needs help Updated Apr 12, 2018
  • Datasets for open forcefield parameterization and development

    Jupyter Notebook 7 5 MIT Updated Mar 31, 2017
  • For discussing and aggregating data for force field development

    Python 13 6 GPL-2.0 Updated Oct 19, 2016