diff --git a/.zenodo.json b/.zenodo.json index aae50b4..b44d0fd 100644 --- a/.zenodo.json +++ b/.zenodo.json @@ -2,7 +2,7 @@ "creators": [ { "orcid": "0000-0002-6095-6704", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "Wang, Lily" }, { @@ -42,12 +42,12 @@ }, { "orcid": "0000-0002-7210-1164", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "McIsaac, Alexandra R." }, { "orcid": "0000-0002-8246-5113", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "Mitchell, Joshua A." }, { @@ -57,17 +57,17 @@ }, { "orcid": "0000-0002-1460-3983", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "Thompson, Matthew W." }, { "orcid": "0000-0001-6448-0873", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "Wagner, Jeffrey" }, { "orcid": "0000-0002-6878-0192", - "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "Westbrook, Brent R." }, { @@ -75,11 +75,21 @@ "affiliation": "OpenEye Scientific Software, Santa Fe, NM, USA", "name": "Bayly, Christopher" }, + { + "orcid": "0000-0003-0542-119X", + "affiliation": "Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, USA", + "name": "Chodera, John" + }, { "orcid": "0000-0003-2933-0719", "affiliation": "School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom", "name": "Cole, Daniel" }, + { + "orcid": "0000-0003-3249-1097", + "affiliation": "Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, CO, USA", + "name": "Shirts, Michael" + }, { "orcid": "0000-0002-1083-5533", "affiliation": "Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA", diff --git a/README.md b/README.md index c950dd2..802f304 100644 --- a/README.md +++ b/README.md @@ -39,8 +39,10 @@ Details for each OpenFF force field in this repository can be found on our [webs | Filename | FF line | Release Date | Major format changes? | Fitting repo | DOI | |---------------------------------------------|---------|---------------|-----------------------|-------------------------------------------------------------------------------------------|-------------------------------------------------------------------------------------------------------------| -| `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.offxml` | Sage | Jan 9, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | DOI TO COME | +| `openff_unconstrained-2.3.0.offxml` | Sage | Jan 9, 2025 | NAGLCharges instead of ToolkitAM1BCC | [repo](https://github.com/openforcefield/ash-sage-rc2) | DOI TO COME | +| `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) | @@ -208,6 +210,8 @@ Force fields moving forward will be called `name-X.Y.Z` - `2025.10.1` This release adds the openff-3.0.0-alpha0 force fields. See the release notes for more details. +- `2026.01.0` This release adds the Sage 2.3.0 force fields. See the release notes for more details. + ## Authorship diff --git a/openforcefields/offxml/openff-2.3.0.offxml b/openforcefields/offxml/openff-2.3.0.offxml new file mode 100644 index 0000000..4a0559b --- /dev/null +++ b/openforcefields/offxml/openff-2.3.0.offxml @@ -0,0 +1,488 @@ + + + The Open Force Field Initiative + 2026-01-02 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/openforcefields/offxml/openff_unconstrained-2.3.0.offxml b/openforcefields/offxml/openff_unconstrained-2.3.0.offxml new file mode 100644 index 0000000..e3452d8 --- /dev/null +++ b/openforcefields/offxml/openff_unconstrained-2.3.0.offxml @@ -0,0 +1,487 @@ + + + The Open Force Field Initiative + 2026-01-02 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +