openforcefield / openff-forcefields

Force fields produced by the Open Force Field Initiative
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OpenFF Force Fields

Build Status

This repository contains force fields released by the Open Force Field Initiative. 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 and is discussed in a JCTC publication and associated pre-print.

The OpenFF Toolkit 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.

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

Each mainline 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. openff-2.0.0.offxml) is suitable for typical molecular dynamics simulations with constrained bonds to hydrogen. The "unconstrained" version of each force field (i.e. openff_unconstrained-2.0.0.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.

This repository may also contain other useful force fields, data, or utilities, separate from mainline OpenFF force fields. More information on those can be found in the docs/ directory in this repository.

How to cite

To cite the Parsley line of force fields (openff-1.Y.Z) please use this citation.

To cite the Sage line of force fields (openff-2.Y.Z) please use this citation.

Optionally, consider also citing the version-specific Zenodo DOI for the particular force field from the table below.

Details for each force field in this repository can be found in the following table:

Filename DOI FF line Release Date Major format changes?
openff-2.2.1.offxml Sage September 11, 2024 No
openff_unconstrained-2.2.1.offxml Sage September 11, 2024 No
openff-2.2.1-rc1.offxml Sage July 22, 2024 No
openff_unconstrained-2.2.1-rc1.offxml Sage July 22, 2024 No
openff-2.2.0.offxml DOI Sage April 18, 2024 No
openff_unconstrained-2.2.0.offxml DOI Sage April 18, 2024 No
openff-2.2.0-rc1.offxml Sage March 6, 2024 No
openff_unconstrained-2.2.0-rc1.offxml Sage March 6, 2024 No
openff-2.1.1.offxml DOI Sage Jan 22, 2024 No
openff_unconstrained-2.1.1.offxml DOI Sage Jan 22, 2024 No
tip5p-1.0.0.offxml see docs/water-models.md Ports Nov 6, 2023 No
spce-1.0.0.offxml see docs/water-models.md Ports Nov 6, 2023 No
tip4p_ew-1.0.0.offxml see docs/water-models.md Ports Nov 6, 2023 No
opc-1.0.2.offxml see docs/water-models.md Ports Aug 9, 2023 No
opc3-1.0.1.offxml see docs/water-models.md Ports Aug 9, 2023 No
tip3p_fb-1.1.1.offxml see docs/water-models.md Ports Aug 9, 2023 No
tip3p-1.0.1.offxml see docs/water-models.md Ports Aug 9, 2023 No
tip4p_fb-1.0.1.offxml see docs/water-models.md Ports Aug 9, 2023 No
opc-1.0.1.offxml see docs/water-models.md Ports May 24, 2023 No
opc3-1.0.0.offxml see docs/water-models.md Ports May 24, 2023 No
tip3p_fb-1.1.0.offxml see docs/water-models.md Ports May 24, 2023 No
tip4p_fb-1.0.0.offxml see docs/water-models.md Ports May 24, 2023 No
openff-2.1.0.offxml DOI Sage May 2, 2023 No
openff_unconstrained-2.1.0.offxml DOI Sage May 2, 2023 No
opc-1.0.0.offxml see docs/water-models.md Ports May 1, 2023 No
openff-2.1.0-rc.1.offxml Sage Apr 10, 2023 No
openff_unconstrained-2.1.0-rc.1.offxml Sage Apr 10, 2023 No
tip3p_fb-1.0.0.offxml see docs/water-models.md Ports Feb 27, 2023 No
tip3p-1.0.0.offxml see docs/water-models.md Ports Feb 27, 2023 No
openff-2.0.0.offxml DOI Sage Aug 16, 2021 No
openff_unconstrained-2.0.0.offxml DOI Sage Aug 16, 2021 No
openff-2.0.0-rc.2.offxml DOI Sage Aug 3, 2021 No
openff_unconstrained-2.0.0-rc.2.offxml DOI Sage Aug 3, 2021 No
openff-2.0.0-rc.1.offxml DOI Sage June 21, 2021 No
openff_unconstrained-2.0.0-rc.1.offxml DOI Sage June 21, 2021 No
openff-1.3.1.offxml DOI Parsley June 21, 2021 No
openff_unconstrained-1.3.1.offxml DOI Parsley June 21, 2021 No
openff-1.3.1-alpha.1.offxml DOI Parsley Apr 15, 2021 No
openff_unconstrained-1.3.1-alpha.1.offxml DOI Parsley Apr 15, 2021 No
openff-1.3.0.offxml DOI Parsley Oct 21, 2020 No
openff_unconstrained-1.3.0.offxml DOI Parsley Oct 21, 2020 No
openff-1.2.1.offxml DOI Parsley Sep 9, 2020 No
openff_unconstrained-1.2.1.offxml DOI Parsley Sep 9, 2020 No
openff-1.2.0.offxml DOI Parsley May 29, 2020 No
openff_unconstrained-1.2.0.offxml DOI Parsley May 29, 2020 No
openff-1.1.1.offxml DOI Parsley Apr 14, 2020 No
openff_unconstrained-1.1.1.offxml DOI Parsley Apr 14, 2020 No
openff-1.1.0.offxml DOI Parsley Mar 3, 2020 No
openff_unconstrained-1.1.0.offxml DOI Parsley Mar 3, 2020 No
openff-1.0.1.offxml DOI Parsley Apr 14, 2020 No
openff_unconstrained-1.0.1.offxml DOI Parsley Apr 14, 2020 No
openff-1.0.0.offxml DOI Parsley Oct 12, 2019 No
openff_unconstrained-1.0.0.offxml DOI Parsley Oct 12, 2019 No
openff-1.0.0-RC2.offxml DOI None Oct 4, 2019 No
openff_unconstrained-1.0.0-RC2.offxml DOI None Oct 4, 2019 No
openff-1.0.0-RC1.offxml None None Oct 4, 2019 N/A
openff_unconstrained-1.0.0-RC1.offxml None None Oct 4, 2019 N/A

Installation

conda install -c conda-forge openff-forcefields

Use

Installing this package exposes an entry point that makes the openforcefields/offxml/ directory easily accessible by other packages in the same Python installation. If the OpenFF Toolkit is installed, it will automatically detect and use this entry point when loading OFFXML files:

from openff.toolkit.typing.engines.smirnoff import ForceField
ff = ForceField('openff-2.0.0.offxml')

Otherwise, the entry point can be accessed by querying the openforcefield.smirnoff_forcefield_directory entry point group.

from importlib.metadata import entry_points

for entry_point in iter_entry_points(group='openforcefield.smirnoff_forcefield_directory'):
    print(entry_point.load()())

For convenience, the OpenFF Toolkit also has a standalone function get_available_force_fields that lists the force fields discered by this entry point group:

>>> from openff.toolkit.typing.engines.smirnoff.forcefield import get_available_force_fields
>>> get_available_force_fields()
['smirnoff99Frosst-1.0.2.offxml', 'smirnoff99Frosst-1.0.0.offxml', 'smirnoff99Frosst-1.1.0.offxml', 'smirnoff99Frosst-1.0.4.offxml', 'smirnoff99Frosst-1.0.8.offxml', 'smirnoff99Frosst-1.0.6.offxml', 'smirnoff99Frosst-1.0.3.offxml', 'smirnoff99Frosst-1.0.1.offxml', 'smirnoff99Frosst-1.0.5.offxml', 'smirnoff99Frosst-1.0.9.offxml', 'smirnoff99Frosst-1.0.7.offxml', 'ff14sb_off_impropers_0.0.2.offxml', 'ff14sb_0.0.1.offxml', 'ff14sb_0.0.3.offxml', 'ff14sb_off_impropers_0.0.1.offxml', 'ff14sb_off_impropers_0.0.3.offxml', 'ff14sb_0.0.2.offxml', 'openff-1.0.1.offxml', 'openff-1.1.1.offxml', 'openff-1.0.0-RC1.offxml', 'openff-1.2.0.offxml', 'openff-1.3.0.offxml', 'openff_unconstrained-2.0.0-rc.1.offxml', 'openff_unconstrained-1.3.1.offxml', 'openff_unconstrained-1.2.1.offxml', 'openff-2.0.0-rc.2.offxml', 'openff_unconstrained-1.0.0-RC2.offxml', 'openff_unconstrained-1.1.0.offxml', 'openff_unconstrained-1.0.0.offxml', 'openff-2.0.0.offxml', 'openff_unconstrained-2.0.0.offxml', 'openff_unconstrained-2.0.0-rc.2.offxml', 'openff-1.1.0.offxml', 'openff-1.0.0.offxml', 'openff-1.0.0-RC2.offxml', 'openff-1.3.1.offxml', 'openff-1.2.1.offxml', 'openff-1.3.1-alpha.1.offxml', 'openff_unconstrained-1.0.0-RC1.offxml', 'openff_unconstrained-1.2.0.offxml', 'openff_unconstrained-1.3.0.offxml', 'openff-2.0.0-rc.1.offxml', 'openff_unconstrained-1.0.1.offxml', 'openff_unconstrained-1.1.1.offxml', 'openff_unconstrained-1.3.1-alpha.1.offxml']

History

Force fields in the Parsley and Sage lines are descended from the SMIRNOFF99Frosst line of force fields. The first official release (openff-1.0.0.offxml, code name "Parsley") was made in September 2019 as a result of the Open Force Field Initiative's refitting efforts.

General versioning guidelines

Applicable in general to SMIRNOFF-format FFs produced by the Open Force Field Consortium

Force fields moving forward will be called name-X.Y.Z

Versions

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0.