Skip to content

Make default SMIRNOFF force field openff-2.2.1 #417

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
peastman merged 3 commits into from
Nov 13, 2025
Merged

Make default SMIRNOFF force field openff-2.2.1 #417

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
29ca74c
Make default SMIRNOFF force field openff-2.2.1
epretti Nov 12, 2025
f287834
Update default OpenFF force field for espaloma
epretti Nov 12, 2025
2fa5b68
Merge branch 'main' into smirnoff221
epretti Nov 13, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 6 additions & 6 deletions README.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -189,7 +189,7 @@ Create a SMIRNOFF template generator for a single molecule (benzene, created fro
from openff.toolkit import Molecule

molecule = Molecule.from_smiles("c1ccccc1")
# Create the SMIRNOFF template generator with the default installed force field (openff-2.1.0)
# Create the SMIRNOFF template generator with the default installed force field (openff-2.2.1)
from openmmforcefields.generators import (
SMIRNOFFTemplateGenerator,
)
Expand All @@ -215,12 +215,12 @@ system = forcefield.createSystem(
)
```

The latest official Open Force Field Initiative release ([`openff-2.1.0`](https://github.com/openforcefield/openff-forcefields) of the ["Sage" small molecule force field](https://openforcefield.org/community/news/general/sage2.1.0-release/)) is used if none is specified.
The latest official Open Force Field Initiative release ([`openff-2.2.1`](https://github.com/openforcefield/openff-forcefields) of the ["Sage" small molecule force field](https://openforcefield.org/force-fields/force-fields/)) is used if none is specified.
You can check which SMIRNOFF force field is in use with

```pycon
>>> smirnoff.smirnoff_filename
'/Users/mattthompson/mambaforge/envs/openmmforcefields/lib/python3.11/site-packages/openforcefields/offxml/openff-2.1.0.offxml'
'/Users/mattthompson/mambaforge/envs/openmmforcefields/lib/python3.11/site-packages/openforcefields/offxml/openff-2.2.1.offxml'
```

Create a template generator for a specific SMIRNOFF force field for multiple molecules read from an SDF file:
Expand All @@ -247,15 +247,15 @@ To check which SMIRNOFF force fields are automatically installed, examine the `I

```pycon
>>> print(SMIRNOFFTemplateGenerator.INSTALLED_FORCEFIELDS)
['ff14sb_off_impropers_0.0.2', 'ff14sb_off_impropers_0.0.1', 'ff14sb_off_impropers_0.0.3', 'tip3p_fb-1.1.0', 'tip3p_fb-1.0.0', 'openff-1.0.1', 'openff-1.1.1', 'openff-1.0.0-RC1', 'opc3', 'opc3-1.0.0', 'openff-2.1.0-rc.1', 'openff-1.2.0', 'openff-1.3.0', 'tip3p-1.0.0', 'opc-1.0.2', 'openff-2.0.0-rc.2', 'opc-1.0.0', 'openff-2.1.0', 'openff-2.0.0', 'tip4p_fb-1.0.1', 'tip3p', 'opc3-1.0.1', 'opc', 'tip3p_fb-1.1.1', 'openff-1.1.0', 'openff-1.0.0', 'openff-1.0.0-RC2', 'tip3p-1.0.1', 'openff-1.3.1', 'openff-1.2.1', 'openff-1.3.1-alpha.1', 'tip4p_fb', 'tip3p_fb', 'tip4p_fb-1.0.0', 'openff-2.0.0-rc.1', 'opc-1.0.1']
['ff14sb_off_impropers_0.0.2', 'ff14sb_off_impropers_0.0.4', 'ff14sb_off_impropers_0.0.1', 'ff14sb_off_impropers_0.0.3', 'tip3p_fb-1.1.0', 'tip3p_fb-1.0.0', 'openff-2.2.1-rc1', 'openff-1.0.1', 'openff-1.1.1', 'spce-1.0.0', 'openff_no_water-3.0.0-alpha0', 'openff-1.0.0-RC1', 'opc3', 'opc3-1.0.0', 'openff-2.1.0-rc.1', 'openff-2.3.0-rc2', 'openff-1.2.0', 'openff-1.3.0', 'tip3p-1.0.0', 'opc-1.0.2', 'openff-2.2.1', 'openff-2.0.0-rc.2', 'opc-1.0.0', 'openff-2.1.0', 'openff-2.0.0', 'tip4p_fb-1.0.1', 'tip3p', 'tip4p_ew', 'opc3-1.0.1', 'opc', 'openff-2.3.0-rc1', 'tip3p_fb-1.1.1', 'openff-1.1.0', 'openff-1.0.0', 'openff-1.0.0-RC2', 'openff-2.2.0-rc1', 'tip3p-1.0.1', 'openff-1.3.1', 'openff-1.2.1', 'tip4p_ew-1.0.0', 'openff-1.3.1-alpha.1', 'tip4p_fb', 'tip3p_fb', 'openff-2.2.0', 'spce', 'tip5p', 'tip4p_fb-1.0.0', 'openff-2.1.1', 'openff-2.0.0-rc.1', 'tip5p-1.0.0', 'opc-1.0.1']
```

You can optionally specify a file that contains a cache of pre-parameterized molecules:

```python
smirnoff = SMIRNOFFTemplateGenerator(
cache="smirnoff-molecules.json",
forcefield="openff-2.1.0",
forcefield="openff-2.2.1",
)
```

Expand Down Expand Up @@ -381,7 +381,7 @@ system_generator = SystemGenerator(
)
```

To use the [OpenFF's Sage `openff-2.1.0`](https://github.com/openforcefield/openff-forcefields) or a newer version, an update of the [Open Force Field ("Parsley") small molecule force field](https://openforcefield.org/news/introducing-openforcefield-1.0/) instead of GAFF 2.2.20, we would have instead specified `small_molecule_forcefield='openff-2.1.0'`.
To use the [OpenFF's Sage `openff-2.2.1`](https://github.com/openforcefield/openff-forcefields) or a newer version, an update of the [Open Force Field ("Parsley") small molecule force field](https://openforcefield.org/news/introducing-openforcefield-1.0/) instead of GAFF 2.2.20, we would have instead specified `small_molecule_forcefield='openff-2.2.1'`.

To use [espaloma](https://github.com/choderalab/espaloma) for assigning small molecule parameters, for example with the [`espaloma-0.3.2` model](https://github.com/choderalab/espaloma/releases/tag/0.3.2) released with the [espaloma preprint](https://arxiv.org/abs/2307.07085), you can specify `small_molecule_forcefield='espaloma-0.3.2'`.

Expand Down
10 changes: 5 additions & 5 deletions openmmforcefields/generators/template_generators.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1326,18 +1326,18 @@ def __init__(self, molecules=None, cache=None, forcefield=None, template_generat
The latest Open Force Field Initiative release is used if none is specified.

>>> smirnoff.forcefield
'openff-2.1.0'
'openff-2.2.1'

You can check which SMIRNOFF force field filename is in use with

>>> smirnoff.smirnoff_filename # doctest:+ELLIPSIS
'/.../openff-2.1.0.offxml'
'/.../openff-2.2.1.offxml'

Create a template generator for a specific SMIRNOFF force field for multiple
molecules read from an SDF file:

>>> molecules = Molecule.from_file('molecules.sdf') # doctest: +SKIP
>>> smirnoff = SMIRNOFFTemplateGenerator(molecules=molecules, forcefield='openff-2.1.0') # doctest: +SKIP
>>> smirnoff = SMIRNOFFTemplateGenerator(molecules=molecules, forcefield='openff-2.2.1') # doctest: +SKIP

You can also add molecules later on after the generator has been registered:

Expand All @@ -1350,7 +1350,7 @@ def __init__(self, molecules=None, cache=None, forcefield=None, template_generat

You can optionally create or use a cache of pre-parameterized molecules:

>>> smirnoff = SMIRNOFFTemplateGenerator(cache='smirnoff.json', forcefield='openff-2.1.0') # doctest: +SKIP
>>> smirnoff = SMIRNOFFTemplateGenerator(cache='smirnoff.json', forcefield='openff-2.2.1') # doctest: +SKIP

Newly parameterized molecules will be written to the cache, saving time next time!
""" # noqa
Expand All @@ -1363,7 +1363,7 @@ def __init__(self, molecules=None, cache=None, forcefield=None, template_generat

if forcefield is None:
# Use latest supported Open Force Field Initiative release if none is specified
forcefield = "openff-2.1.0"
forcefield = "openff-2.2.1"
# TODO: After toolkit provides date-ranked force fields,
# use latest dated version if we can sort by date, such as self.INSTALLED_FORCEFIELDS[-1]
self._forcefield = forcefield
Expand Down