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Add 2.3.0 #138

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be06586
add ff files
lilyminium Jan 1, 2026
51601a4
add jchodera and mshirts
lilyminium Jan 1, 2026
a221683
update readme
lilyminium Jan 1, 2026
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22 changes: 16 additions & 6 deletions .zenodo.json
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
},
{
Expand Down Expand Up @@ -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."
},
{
Expand All @@ -57,29 +57,39 @@
},
{
"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."
},
{
"orcid": "0000-0001-9145-6457",
"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",
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8 changes: 6 additions & 2 deletions README.md
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Expand Up @@ -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 | No | [repo](https://github.com/openforcefield/ash-sage-rc2) | DOI TO COME |
| `openff_unconstrained-2.3.0.offxml` | Sage | Jan 9, 2025 | No | [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) |
Expand Down Expand Up @@ -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

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