diff --git a/README.md b/README.md index bb206e6..3045291 100644 --- a/README.md +++ b/README.md @@ -33,58 +33,60 @@ For instructions on how to cite the force fields here, see our [website](https:/ Version-specific Zenodo DOIs for particular force fields can be found in the table below. -| Filename | FF line | Release Date | Major format changes? | Fitting repo | DOI | -|---------------------------------------------|---------|---------------|-----------------------|-------------------------------------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------| -| `openff-2.3.0.offxml` | Sage | Jan 13, 2026 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18228115.svg)](https://doi.org/10.5281/zenodo.18228115) | -| `openff_unconstrained-2.3.0.offxml` | Sage | Jan 13, 2026 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18228115.svg)](https://doi.org/10.5281/zenodo.18228115) | -| `openff_no_water-3.0.0-alpha0.offxml` | Sage | Oct 20, 2025 | No | | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17401377.svg)](https://doi.org/10.5281/zenodo.17401377) | -| `openff_no_water_unconstrained-3.0.0-alpha0.offxml` | Sage | Oct 20, 2025 | No | | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17401377.svg)](https://doi.org/10.5281/zenodo.17401377)| -| `openff-2.3.0-rc2.offxml` | Sage | Oct 10, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17298486.svg)](https://doi.org/10.5281/zenodo.17298486) | -| `openff_unconstrained-2.3.0-rc2.offxml` | Sage | Oct 10, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17298486.svg)](https://doi.org/10.5281/zenodo.17298486) | -| `openff-2.3.0-rc1.offxml` | Sage | Sep 12, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17103546.svg)](https://doi.org/10.5281/zenodo.17103546) | -| `openff_unconstrained-2.3.0-rc1.offxml` | Sage | Sep 12, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17103546.svg)](https://doi.org/10.5281/zenodo.17103546) | -| `openff-2.2.1.offxml` | Sage | Sep 11, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13754116.svg)](https://doi.org/10.5281/zenodo.13754116) | -| `openff_unconstrained-2.2.1.offxml` | Sage | Sep 11, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13754116.svg)](https://doi.org/10.5281/zenodo.13754116) | -| `openff-2.2.1-rc1.offxml` | Sage | Jul 22, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1-rc1) | | -| `openff_unconstrained-2.2.1-rc1.offxml` | Sage | Jul 22, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1-rc1) | | -| `openff-2.2.0.offxml` | Sage | Apr 18, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10995191.svg)](https://doi.org/10.5281/zenodo.10995191) | -| `openff_unconstrained-2.2.0.offxml` | Sage | Apr 18, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10995191.svg)](https://doi.org/10.5281/zenodo.10995191) | -| `openff-2.2.0-rc1.offxml` | Sage | Mar 6, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0-rc1) | | -| `openff_unconstrained-2.2.0-rc1.offxml` | Sage | Mar 6, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0-rc1) | | -| `openff-2.1.1.offxml` | Sage | Jan 22, 2024 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10553473.svg)](https://doi.org/10.5281/zenodo.10553473) | -| `openff_unconstrained-2.1.1.offxml` | Sage | Jan 22, 2024 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10553473.svg)](https://doi.org/10.5281/zenodo.10553473) | -| `openff-2.1.0.offxml` | Sage | May 2, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7889050.svg)](https://doi.org/10.5281/zenodo.7889050) | -| `openff_unconstrained-2.1.0.offxml` | Sage | May 2, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7889050.svg)](https://doi.org/10.5281/zenodo.7889050) | -| `openff-2.1.0-rc.1.offxml` | Sage | Apr 10, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | | -| `openff_unconstrained-2.1.0-rc.1.offxml` | Sage | Apr 10, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | | -| `openff-2.0.0.offxml` | Sage | Aug 16, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/tree/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | -| `openff_unconstrained-2.0.0.offxml` | Sage | Aug 16, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/tree/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | -| `openff-2.0.0-rc.2.offxml` | Sage | Aug 3, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | -| `openff_unconstrained-2.0.0-rc.2.offxml` | Sage | Aug 3, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | -| `openff-2.0.0-rc.1.offxml` | Sage | June 21, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/releases/tag/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | -| `openff_unconstrained-2.0.0-rc.1.offxml` | Sage | June 21, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/releases/tag/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | -| `openff-1.3.1.offxml` | Parsley | June 21, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009058.svg)](https://doi.org/10.5281/zenodo.5009058) | -| `openff_unconstrained-1.3.1.offxml` | Parsley | June 21, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009058.svg)](https://doi.org/10.5281/zenodo.5009058) | -| `openff-1.3.1-alpha.1.offxml` | Parsley | Apr 15, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4697390.svg)](https://doi.org/10.5281/zenodo.4697390) | -| `openff_unconstrained-1.3.1-alpha.1.offxml` | Parsley | Apr 15, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4697390.svg)](https://doi.org/10.5281/zenodo.4697390) | -| `openff-1.3.0.offxml` | Parsley | Oct 21, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.3.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4118484.svg)](https://doi.org/10.5281/zenodo.4118484) | -| `openff_unconstrained-1.3.0.offxml` | Parsley | Oct 21, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.3.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4118484.svg)](https://doi.org/10.5281/zenodo.4118484) | -| `openff-1.2.1.offxml` | Parsley | Sep 9, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4021623.svg)](https://doi.org/10.5281/zenodo.4021623) | -| `openff_unconstrained-1.2.1.offxml` | Parsley | Sep 9, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4021623.svg)](https://doi.org/10.5281/zenodo.4021623) | -| `openff-1.2.0.offxml` | Parsley | May 29, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3872244.svg)](https://doi.org/10.5281/zenodo.3872244) | -| `openff_unconstrained-1.2.0.offxml` | Parsley | May 29, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3872244.svg)](https://doi.org/10.5281/zenodo.3872244) | -| `openff-1.1.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751818.svg)](https://doi.org/10.5281/zenodo.3751818) | -| `openff_unconstrained-1.1.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751818.svg)](https://doi.org/10.5281/zenodo.3751818) | -| `openff-1.1.0.offxml` | Parsley | Mar 3, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3695094.svg)](https://doi.org/10.5281/zenodo.3695094) | -| `openff_unconstrained-1.1.0.offxml` | Parsley | Mar 3, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3695094.svg)](https://doi.org/10.5281/zenodo.3695094) | -| `openff-1.0.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751812.svg)](https://doi.org/10.5281/zenodo.3751812) | -| `openff_unconstrained-1.0.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751812.svg)](https://doi.org/10.5281/zenodo.3751812) | -| `openff-1.0.0.offxml` | Parsley | Oct 12, 2019 | No | [repo](https://github.com/j-wags/release-1-fitting/releases/tag/v1.0.0-RC2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3483227.svg)](https://doi.org/10.5281/zenodo.3483227) | -| `openff_unconstrained-1.0.0.offxml` | Parsley | Oct 12, 2019 | No | [repo](https://github.com/j-wags/release-1-fitting/releases/tag/v1.0.0-RC2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3483227.svg)](https://doi.org/10.5281/zenodo.3483227) | -| `openff-1.0.0-RC2.offxml` | None | Oct 4, 2019 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v0.0.9) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3473554.svg)](https://doi.org/10.5281/zenodo.3473554) | -| `openff_unconstrained-1.0.0-RC2.offxml` | None | Oct 4, 2019 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v0.0.9) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3473554.svg)](https://doi.org/10.5281/zenodo.3473554) | -| `openff-1.0.0-RC1.offxml` | None | Oct 4, 2019 | N/A | None | None | -| `openff_unconstrained-1.0.0-RC1.offxml` | None | Oct 4, 2019 | N/A | None | None | +| Filename | FF line | Release Date | Major format changes? | Fitting repo | DOI | +|------------------------------------------------------|----------|---------------|-----------------------|-------------------------------------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------| +| `openff_no_water-3.0.0-alpha2b.offxml` | Rosemary | Sep 11, 2026 | No | | | +| `openff_no_water_unconstrained-3.0.0-alpha2b.offxml` | Rosemary | Sep 11, 2026 | No | | | +| `openff-2.3.0.offxml` | Sage | Jan 13, 2026 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18228115.svg)](https://doi.org/10.5281/zenodo.18228115) | +| `openff_unconstrained-2.3.0.offxml` | Sage | Jan 13, 2026 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18228115.svg)](https://doi.org/10.5281/zenodo.18228115) | +| `openff_no_water-3.0.0-alpha0.offxml` | Rosemary | Oct 20, 2025 | No | | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17401377.svg)](https://doi.org/10.5281/zenodo.17401377) | +| `openff_no_water_unconstrained-3.0.0-alpha0.offxml` | Rosemary | Oct 20, 2025 | No | | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17401377.svg)](https://doi.org/10.5281/zenodo.17401377) | +| `openff-2.3.0-rc2.offxml` | Sage | Oct 10, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17298486.svg)](https://doi.org/10.5281/zenodo.17298486) | +| `openff_unconstrained-2.3.0-rc2.offxml` | Sage | Oct 10, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17298486.svg)](https://doi.org/10.5281/zenodo.17298486) | +| `openff-2.3.0-rc1.offxml` | Sage | Sep 12, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17103546.svg)](https://doi.org/10.5281/zenodo.17103546) | +| `openff_unconstrained-2.3.0-rc1.offxml` | Sage | Sep 12, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](http://github.com/lilyminium/ash-sage-rc1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17103546.svg)](https://doi.org/10.5281/zenodo.17103546) | +| `openff-2.2.1.offxml` | Sage | Sep 11, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13754116.svg)](https://doi.org/10.5281/zenodo.13754116) | +| `openff_unconstrained-2.2.1.offxml` | Sage | Sep 11, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.13754116.svg)](https://doi.org/10.5281/zenodo.13754116) | +| `openff-2.2.1-rc1.offxml` | Sage | Jul 22, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1-rc1) | | +| `openff_unconstrained-2.2.1-rc1.offxml` | Sage | Jul 22, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.1/releases/tag/2.2.1-rc1) | | +| `openff-2.2.0.offxml` | Sage | Apr 18, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10995191.svg)](https://doi.org/10.5281/zenodo.10995191) | +| `openff_unconstrained-2.2.0.offxml` | Sage | Apr 18, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10995191.svg)](https://doi.org/10.5281/zenodo.10995191) | +| `openff-2.2.0-rc1.offxml` | Sage | Mar 6, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0-rc1) | | +| `openff_unconstrained-2.2.0-rc1.offxml` | Sage | Mar 6, 2024 | No | [repo](https://github.com/openforcefield/sage-2.2.0/releases/tag/v2.2.0-rc1) | | +| `openff-2.1.1.offxml` | Sage | Jan 22, 2024 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10553473.svg)](https://doi.org/10.5281/zenodo.10553473) | +| `openff_unconstrained-2.1.1.offxml` | Sage | Jan 22, 2024 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10553473.svg)](https://doi.org/10.5281/zenodo.10553473) | +| `openff-2.1.0.offxml` | Sage | May 2, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7889050.svg)](https://doi.org/10.5281/zenodo.7889050) | +| `openff_unconstrained-2.1.0.offxml` | Sage | May 2, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7889050.svg)](https://doi.org/10.5281/zenodo.7889050) | +| `openff-2.1.0-rc.1.offxml` | Sage | Apr 10, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | | +| `openff_unconstrained-2.1.0-rc.1.offxml` | Sage | Apr 10, 2023 | No | [repo](https://github.com/openforcefield/sage-2.1.0) | | +| `openff-2.0.0.offxml` | Sage | Aug 16, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/tree/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | +| `openff_unconstrained-2.0.0.offxml` | Sage | Aug 16, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/tree/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | +| `openff-2.0.0-rc.2.offxml` | Sage | Aug 3, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | +| `openff_unconstrained-2.0.0-rc.2.offxml` | Sage | Aug 3, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | +| `openff-2.0.0-rc.1.offxml` | Sage | June 21, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/releases/tag/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | +| `openff_unconstrained-2.0.0-rc.1.offxml` | Sage | June 21, 2021 | No | [repo](https://github.com/openforcefield/openff-sage/releases/tag/2.0.0-rc.1) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | +| `openff-1.3.1.offxml` | Parsley | June 21, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009058.svg)](https://doi.org/10.5281/zenodo.5009058) | +| `openff_unconstrained-1.3.1.offxml` | Parsley | June 21, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009058.svg)](https://doi.org/10.5281/zenodo.5009058) | +| `openff-1.3.1-alpha.1.offxml` | Parsley | Apr 15, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4697390.svg)](https://doi.org/10.5281/zenodo.4697390) | +| `openff_unconstrained-1.3.1-alpha.1.offxml` | Parsley | Apr 15, 2021 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4697390.svg)](https://doi.org/10.5281/zenodo.4697390) | +| `openff-1.3.0.offxml` | Parsley | Oct 21, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.3.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4118484.svg)](https://doi.org/10.5281/zenodo.4118484) | +| `openff_unconstrained-1.3.0.offxml` | Parsley | Oct 21, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.3.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4118484.svg)](https://doi.org/10.5281/zenodo.4118484) | +| `openff-1.2.1.offxml` | Parsley | Sep 9, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4021623.svg)](https://doi.org/10.5281/zenodo.4021623) | +| `openff_unconstrained-1.2.1.offxml` | Parsley | Sep 9, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4021623.svg)](https://doi.org/10.5281/zenodo.4021623) | +| `openff-1.2.0.offxml` | Parsley | May 29, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3872244.svg)](https://doi.org/10.5281/zenodo.3872244) | +| `openff_unconstrained-1.2.0.offxml` | Parsley | May 29, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.2.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3872244.svg)](https://doi.org/10.5281/zenodo.3872244) | +| `openff-1.1.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751818.svg)](https://doi.org/10.5281/zenodo.3751818) | +| `openff_unconstrained-1.1.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751818.svg)](https://doi.org/10.5281/zenodo.3751818) | +| `openff-1.1.0.offxml` | Parsley | Mar 3, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3695094.svg)](https://doi.org/10.5281/zenodo.3695094) | +| `openff_unconstrained-1.1.0.offxml` | Parsley | Mar 3, 2020 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v1.1.0) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3695094.svg)](https://doi.org/10.5281/zenodo.3695094) | +| `openff-1.0.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751812.svg)](https://doi.org/10.5281/zenodo.3751812) | +| `openff_unconstrained-1.0.1.offxml` | Parsley | Apr 14, 2020 | No | None | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3751812.svg)](https://doi.org/10.5281/zenodo.3751812) | +| `openff-1.0.0.offxml` | Parsley | Oct 12, 2019 | No | [repo](https://github.com/j-wags/release-1-fitting/releases/tag/v1.0.0-RC2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3483227.svg)](https://doi.org/10.5281/zenodo.3483227) | +| `openff_unconstrained-1.0.0.offxml` | Parsley | Oct 12, 2019 | No | [repo](https://github.com/j-wags/release-1-fitting/releases/tag/v1.0.0-RC2) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3483227.svg)](https://doi.org/10.5281/zenodo.3483227) | +| `openff-1.0.0-RC2.offxml` | None | Oct 4, 2019 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v0.0.9) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3473554.svg)](https://doi.org/10.5281/zenodo.3473554) | +| `openff_unconstrained-1.0.0-RC2.offxml` | None | Oct 4, 2019 | No | [repo](https://github.com/openforcefield/openforcefield-forcebalance/releases/tag/v0.0.9) | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3473554.svg)](https://doi.org/10.5281/zenodo.3473554) | +| `openff-1.0.0-RC1.offxml` | None | Oct 4, 2019 | N/A | None | None | +| `openff_unconstrained-1.0.0-RC1.offxml` | None | Oct 4, 2019 | N/A | None | None | Details for various water models and other force fields ported to SMIRNOFF format can be found in the table below: @@ -208,6 +210,8 @@ Force fields moving forward will be called `name-X.Y.Z` - `2026.01.0` This release adds the Sage 2.3.0 force fields. See the release notes for more details. +- `2026.09.0` This release adds the openff-3.0.0-alpha2b force fields. See the release notes for more details. + ## Authorship diff --git a/canary/scripts/test_hmr.py b/canary/scripts/test_hmr.py index a6d3d11..ca004e7 100644 --- a/canary/scripts/test_hmr.py +++ b/canary/scripts/test_hmr.py @@ -61,7 +61,7 @@ def hmr_driver(mol, ff_name): # generate conformers, minimize, and set positions mol.generate_conformers(n_conformers=1) - ff = ForceField(f"{ff_name}.offxml") + ff = ForceField(ff_name) ic = ff.create_interchange(mol.to_topology()) ic.minimize() context.setPositions(ic.positions.to_openmm()) @@ -84,7 +84,7 @@ def hmr_driver(mol, ff_name): for line in sys.stdin: if "_unconstrained" in line: continue - ff_name = line.split("/")[-1][:-8] + ff_name = line.split("/")[-1].strip() # Molecule.from_file fails on pathlib.Path ojects, despite being str-like hmr_mols = Molecule.from_file( str(propyne_mols), diff --git a/openforcefields/offxml/openff_no_water-3.0.0-alpha2b.offxml b/openforcefields/offxml/openff_no_water-3.0.0-alpha2b.offxml new file mode 100644 index 0000000..ad4cb62 --- /dev/null +++ b/openforcefields/offxml/openff_no_water-3.0.0-alpha2b.offxml @@ -0,0 +1,392 @@ + + + The Open Force Field Initiative + 2026-09-11 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/openforcefields/offxml/openff_no_water_unconstrained-3.0.0-alpha2b.offxml b/openforcefields/offxml/openff_no_water_unconstrained-3.0.0-alpha2b.offxml new file mode 100644 index 0000000..b3ef3ad --- /dev/null +++ b/openforcefields/offxml/openff_no_water_unconstrained-3.0.0-alpha2b.offxml @@ -0,0 +1,389 @@ + + + The Open Force Field Initiative + 2026-09-11 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +