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Merge pull request #62 from openforcefield/021-rc1
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Add openff-2.1.0-rc.1
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j-wags authored Apr 13, 2023
2 parents 89d8bf1 + 35f2f57 commit 55acbaa
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80 changes: 80 additions & 0 deletions .zenodo.json
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{
"creators": [
{
"orcid": "0000-0001-6583-2148",
"affiliation": "Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA",
"name": "Behara, Pavan Kumar"
},
{
"orcid": "0000-0001-7856-1156",
"affiliation": "Department of Chemistry, University of California Irvine, Irvine, CA, USA",
"name": "Gokey, Trevor"
},
{
"orcid": "0000-0002-5899-7953",
"affiliation": "Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA",
"name": "Cavender, Chapin"
},
{
"orcid": "0000-0001-8694-7200",
"affiliation": "School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom",
"name": "Horton, Joshua"
},
{
"orcid": "0000-0002-6095-6704",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Wang, Lily"
},
{
"orcid": "0000-0002-1697-2918",
"affiliation": "Department of Chemistry, University of California Davis, Davis, CA, USA",
"name": "Jang, Hyesu"
},
{
"orcid": "0000-0001-6448-0873",
"affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA",
"name": "Wagner, Jeffrey"
},
{
"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": "0000-0001-9145-6457",
"affiliation": "OpenEye Scientific Software, Santa Fe, NM, USA",
"name": "Bayly, Christopher"
},
{
"orcid": "0000-0002-1083-5533",
"affiliation": "Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA",
"name": "Mobley, David"
}
],
"access_right": "open",
"resource_type": {
"type": "software",
"title": "Software"
},
"related_identifiers": [
{
"scheme": "doi",
"identifier": "10.5281/zenodo.5214478",
"relation": "isVersionOf"
}
],

"license": "CC-BY-4.0",
"title": "openforcefield/openff-forcefields",

"communities": [
{
"id": "openforcefield"
}
],
"keywords": [
"force field",
"molecular dynamics",
"openforcefield"
]
}
4 changes: 3 additions & 1 deletion README.md
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Expand Up @@ -26,12 +26,14 @@ Details for each force field in this repository can be found in the following ta

| Filename | DOI | FF line | Release Date | Major format changes? |
|---------------------------------------------|-----------------------------------------------------------------------------------------------------------|---------|---------------|-----------------------|
| `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](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | Sage | Aug 16, 2021 | No |
| `openff_unconstrained-2.0.0.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5214478.svg)](https://doi.org/10.5281/zenodo.5214478) | Sage | Aug 16, 2021 | No |
| `openff-2.0.0-rc.2.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | Sage | Aug 3, 2021 | No |
| `openff_unconstrained-2.0.0-rc.2.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | Sage | Aug 3, 2021 | No |
| `openff_unconstrained-2.0.0-rc.2.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5156698.svg)](https://doi.org/10.5281/zenodo.5156698) | Sage | Aug 3, 2021 | No |
| `openff-2.0.0-rc.1.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | Sage | June 21, 2021 | No |
| `openff_unconstrained-2.0.0-rc.1.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009196.svg)](https://doi.org/10.5281/zenodo.5009196) | Sage | June 21, 2021 | No |
| `openff-1.3.1.offxml` | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5009058.svg)](https://doi.org/10.5281/zenodo.5009058) | Parsley | June 21, 2021 | No |
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