Releases · openforcefield/openff-forcefields

21 Oct 19:12

j-wags

2025.10.1

7d7ff6b

OpenFF 3.0.0 alpha 0 (no water model) Latest

Latest

This release adds openff_no_water-3.0.0-alpha0.offxml and openff_no_water_unconstrained-3.0.0-alpha0.offxml. This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-.

We’re making an early alpha version of a SMIRNOFF protein force field available. While this FF has passed our initial rounds of benchmarks, there are more rounds to evaluate, and our previous experience leads us to expect that this will not be the FF that we release as Rosemary (openff-3.0.0). However we wanted to give users and developers an early look to begin their planning. We anticipate that the full openff-3.0.0 release will have the same structure as this alpha protein FF, in terms of using AshGC/NAGL charges (not library charges) and the approximate number and composition of SMIRKS parameters.

This force field is a research tool and does not contain a water model, and probably has other pointy edges. It’s likely you’ll get the best results using OPC3 as the water model. If you do not include a water model, the FF will still work, but your waters will be assigned hydroxyl parameters, will lack angle constraints, and will be very unphysical.

Limited training data and code is available for this alpha force field at https://zenodo.org/records/17401377 . This is the DOI we'd prefer researchers use to cite this FF.

Assets 2

08 Oct 21:28

j-wags

2025.10.0

9f67dc7

Sage 2.3.0 Release Candidate 2

This release adds openff-2.3.0-rc2.offxml and openff_unconstrained-2.3.0-rc2.offxml. Sage 2.3.0 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW parameter values and valence parameter values have been re-fit. Compared to 2.2.1, it splits torsions so that a single torsional parameter only covers a central bond with a single multiplicity. It also adds some bond and angle parameters to fix targeted chemistries.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-. The parameters have been co-optimized to TIP3P water, therefore this force field also contains parameters for TIP3P, including bond length constraints.

Assets 2

12 Sep 04:32

j-wags

2025.09.0

ab46919

Sage 2.3.0 Release Candidate 1

This release adds openff-2.3.0-rc1.offxml and openff_unconstrained-2.3.0-rc1.offxml. Sage 2.3.0-rc1 is the first OpenFF force field to use the AshGC neural network charge model to assign charges. Both vdW parameter values and valence parameter values have been re-fit. Compared to 2.2.1, it splits torsions so that a single torsional parameter only covers a central bond with a single multiplicity. It also adds some bond and angle parameters to fix targeted chemistries.

Assets 2

12 Sep 13:59

mattwthompson

2024.09.0

3fabe58

Sage 2.2.1

This release adds openff-2.2.1.offxml and openff_unconstrained-2.2.1.offxml, Sage 2.2.1, which is identical to the Sage 2.2.1 release candidate. Compared to Sage 2.2.0, it fixes some linear angles to stay at 180 degrees. Code, environments, and data used to fit this force field can be found here.

Assets 2

22 Jul 22:46

j-wags

2024.07.0

ec9f87b

Sage 2.2.1 Release Candidate 1

The new force field files in this release are from 2.2.1-rc1 tag of the Sage-2.2.1 repo.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic ions Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The parameters have been co-optimized to TIP3P water, therefore this contains parameters for TIP3P, including bond length constraints.

Assets 2

19 Apr 00:11

amcisaac

2024.04.0

fa1212a

Sage 2.2.0

This release adds openff-2.2.0.offxml and openff_unconstrained-2.2.0.offxml, Sage 2.2.0, which is identical to the Sage 2.2.0 release candidate. Compared to Sage 2.1.0, it modifies some small ring internal angles and remedies issues with sulfamide geometries. Code, environments, and data used to fit this force field can be found here. Attached to that release is the release tarball, Source code, which is a static snapshot of all the code and data used to fit and benchmark the force field. The fitting process should be reproducible from this snapshot. The openff-2.2.0.offxml force field released here is identical to the file in that repo.

Assets 2

07 Mar 20:56

mattwthompson

2024.03.0

1b6af6b

Sage 2.2.0 Release Candidate 1

This release adds openff-2.2.0-rc1.offxml and openff_unconstrained-2.2.0-rc1.offxml, Sage 2.2.0 Release Candidate 1, which modifies some small ring internal angles and remedies issues with sulfamide geometries. Code, environments, and data used to fit this force field can be found here.

Assets 2

23 Jan 00:04

j-wags

2024.01.0

57367a3

Sage 2.1.1

This release adds openff-2.1.1.offxml and openff_unconstrained-2.1.1.offxml, Sage 2.1.1, which has identical parameters to Sage 2.1.0 (originally released in version 2023.05.1 of the openff-forcefields package) but adds Xe van der Waals parameters from Tang, K.T., Toennies, J.P. New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems. Z Phys D - Atoms, Molecules and Clusters 1, 91–101 (1986).

The new OFFXML files in this release were created by running scripts/add_xe_vdw.py, available in the source tarball.

This force field is applicable to druglike molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, and the monoatomic species Xe, Li+, Na+, K+, Rb+, F-, Cl-, Br-, and I-. The non-monoatomic parameters have been co-optimized to TIP3P water, therefore this contains parameters for TIP3P, including bond length constraints.

Assets 2