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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields

Pinned repositories

  1. 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 136 41

  2. Force fields produced by the Open Force Field Initiative

    Python 29 8

  3. Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.

    Jupyter Notebook 6

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

    Python 21 6

  5. A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 25 6

  6. An automated framework for optimising molecular partial charges against electrostatic potential data using bond-charge corrections

    Python 5

Repositories