@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

    openforcefield.org Hugo website source

    website hugo kube openforcefield
    CSS 1 3 Updated Oct 13, 2018

  • 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

    molecular-dynamics openmm amber force-fields molecular-mechanics forcefield chemical-environment-perception
    Jupyter Notebook 34 5 1 issue needs help Updated Oct 12, 2018

  • fragmenter

    Fragment molecules for quantum mechanics torsion scans

    force-field forcefield nsf-grant-che-1738979 forcefield-parameterization
    Python 4 Updated Oct 11, 2018

  • website-retired

    Forked from mmistakes/minimal-mistakes

    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

  • cmiles

    Generate canonical SMILES with canonical mapping

    cheminformatics
    Python 1 Updated Sep 12, 2018

  • smirnoff99Frosst

    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-observables

    Best practices for calculating observables via simulation

    TeX 1 MIT Updated Sep 4, 2018

  • bayes-implicit-solvent

    experiments with Bayesian calibration of implicit solvent models

    Jupyter Notebook MIT Updated Aug 31, 2018

  • open-forcefield-tools

    Tools for open forcefield development

    Python 8 5 Updated Aug 30, 2018

  • smarty

    Chemical perception tree automated exploration tool.

    Python 11 6 Updated Aug 14, 2018

  • MiniDrugBank

    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

  • open-forcefield-data

    Datasets for open forcefield parameterization and development

    Jupyter Notebook 7 5 MIT Updated Mar 31, 2017

  • open-forcefield-group

    For discussing and aggregating data for force field development

    Python 13 6 GPL-2.0 Updated Oct 19, 2016

    • Top languages

    Python Jupyter Notebook CSS TeX

    Most used topics

    forcefield forcefield-parameterization nsf-grant-che-1738979
    2

    People
    @jchodera jchodera John Chodera
    @maxentile maxentile Josh Fass