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j-wags authored Oct 12, 2019
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This repository contains force fields released by the [Open Force Field Initiative](https://openforcefield.org).
These files are in SMIRKS Native Open Force Field (SMIRNOFF) format.
Details about this new format are documented in our recent publication ([doi:10.1021/acs.jctc.8b00640](https://www.doi.org/10.1021/acs.jctc.8b00640) or [bioRxiv](https://doi.org/10.1101/286542)), and the most recent documentation of the specification can be found in the [Open Force Field Toolkit documentation](https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html).
Details about this new format are documented in our recent publication ([doi:10.1021/acs.jctc.8b00640](https://www.doi.org/10.1021/acs.jctc.8b00640) or [bioRxiv](https://doi.org/10.1101/286542)), and the most recent specification can be found in the [Open Force Field Toolkit documentation](https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html).
You can parameterize small molecules with SMIRNOFF using the
`ForceField` class in the [openforcefield toolkit](https://github.com/openforcefield/openforcefield)
for simulations with [OpenMM](http://openmm.org/), or other simulation formats supported by [ParmEd](http://parmed.github.io/ParmEd/html/index.html).
`ForceField` class in the [Open Force Field toolkit](https://github.com/openforcefield/openforcefield)
for simulations with [OpenMM](http://openmm.org/). The resulting system can also be converted to several other simulation formats using [ParmEd](http://parmed.github.io/ParmEd/html/index.html).

Usage examples can be found in the [openforcefield repository](https://github.com/openforcefield/openforcefield/tree/master/examples).

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