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Update readme to highlight latest release (1.0.3) #14

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Update README to highlight latest release (1.0.3)
fjclark Feb 4, 2026
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Correct dates [ci skip]
fjclark Feb 4, 2026
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22 changes: 12 additions & 10 deletions README.md
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Expand Up @@ -9,22 +9,24 @@ These force fields use the SMIRKS Native Open Force Field (SMIRNOFF) format.
By convention these files use the `.offxml` file extension.
The SMIRNOFF format has a [specification](https://openforcefield.github.io/standards/standards/smirnoff/) and is discussed in a [JCTC publication](https://doi.org/10.1021/acs.jctc.8b00640) and associated [pre-print](https://www.biorxiv.org/content/10.1101/286542v3).

The [OpenFF Toolkit](https://github.com/openforcefield/openff-toolkit) (version >0.10.6, <0.11.0) provides a reference implementation of the SMIRNOFF format.
The [OpenFF Toolkit](https://github.com/openforcefield/openff-toolkit) (version >=0.16) provides a reference implementation of the SMIRNOFF format.
In particular, the `ForceField` class is used to load SMIRNOFF-format force fields and the `create_openmm_system` method enables the parametrization of small molecules into OpenMM objects.
[Smirnoff-plugins](https://github.com/openforcefield/smirnoff-plugins) provides a framework to extend the SMIRNOFF specification with custom force field functional forms such as the Double Exponential form used here, using a plugin system.
See `smirnoff-plugins` for a list of the currently supported potentials.

Detailed usage examples can be found in the OpenFF Toolkit repository.

Each force field is currently available in two forms -- both with and without bond constraints to hydrogen. The default version of each force field (i.e. de-1.0.0.offxml) is suitable for typical molecular dynamics simulations with constrained bonds to hydrogen.
The "unconstrained" version of each force field (i.e. de_unconstrained-1.0.0.offxml) should be used when single-point energies are a major concern (e.g. geometry optimizations) and when comparing the force field to QM data.
Each force field is currently available in two forms -- both with and without bond constraints to hydrogen. The default version of each force field (i.e. de-1.0.3.offxml) is suitable for typical molecular dynamics simulations with constrained bonds to hydrogen.
The "unconstrained" version of each force field (i.e. de_unconstrained-1.0.3.offxml) should be used when single-point energies are a major concern (e.g. geometry optimizations) and when comparing the force field to QM data.

| Filename | DOI | FF line | Release Date | Major format changes? |
| Filename | DOI | FF line | Release Date | Notes |
|---------------------------------------|--|------------|--------------|-----------------------|
| `de-force-1.0.1.offxml` |
| `de-force_unconstrained-1.0.1.offxml` |
| `de-force-1.0.0.offxml` | https://doi.org/10.26434/chemrxiv-2023-28r9s | DE-Force-1 | Feb 17, 2023 | No |
| `de-force_unconstrained-1.0.0.offxml` | https://doi.org/10.26434/chemrxiv-2023-28r9s | DE-Force-1 | Feb 17, 2023 | No |
| `de-force-1.0.3.offxml` | | DE-Force-1 | Aug 6, 2024 | Provides new force fields that use the plugin v-site handlers from smirnoff-plugins allowing v-sites to have vdW parameters and charges. |
| `de-force_unconstrained-1.0.3.offxml` | | DE-Force-1 | Aug 6, 2024 | See above. |
| `de-force-1.0.1.offxml` | | DE-Force-1 | May 1, 2024 | Updates to work with the newest version of interchange which removes the need for a classic LJ vdW section when using plugins. |
| `de-force_unconstrained-1.0.1.offxml` | | DE-Force-1 | May 1, 2024 | See above.
| `de-force-1.0.0.offxml` | https://doi.org/10.26434/chemrxiv-2023-28r9s | DE-Force-1 | Feb 17, 2023 | Initial release |
| `de-force_unconstrained-1.0.0.offxml` | https://doi.org/10.26434/chemrxiv-2023-28r9s | DE-Force-1 | Feb 17, 2023 | See above |


# Installation
Expand Down Expand Up @@ -71,7 +73,7 @@ If the [OpenFF Toolkit](https://github.com/openforcefield/openff-toolkit) is ins

```python3
>>> from openff.toolkit.typing.engines.smirnoff import ForceField
>>> ff = ForceField('de-force-1.0.0.offxml', load_plugins=True)
>>> ff = ForceField('de-force-1.0.3.offxml', load_plugins=True)
```

Otherwise, the entry point can be accessed by querying the `openforcefield.smirnoff_forcefield_directory` entry point group.
Expand Down Expand Up @@ -102,4 +104,4 @@ Force fields moving forward will be called `name-X.Y.Z`

# Copyright

Copyright (c) 2023 Josh Horton
Copyright (c) 2023 Josh Horton