diff --git a/.zenodo.json b/.zenodo.json new file mode 100644 index 0000000..e59a789 --- /dev/null +++ b/.zenodo.json @@ -0,0 +1,80 @@ +{ + "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" + ] +} diff --git a/README.md b/README.md index e54ccd6..02e00c0 100644 --- a/README.md +++ b/README.md @@ -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 | diff --git a/openforcefields/offxml/openff-2.1.0-rc.1.offxml b/openforcefields/offxml/openff-2.1.0-rc.1.offxml new file mode 100644 index 0000000..433e681 --- /dev/null +++ b/openforcefields/offxml/openff-2.1.0-rc.1.offxml @@ -0,0 +1,392 @@ + + + The Open Force Field Initiative + 2023-04-10 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/openforcefields/offxml/openff_unconstrained-2.1.0-rc.1.offxml b/openforcefields/offxml/openff_unconstrained-2.1.0-rc.1.offxml new file mode 100644 index 0000000..6336d37 --- /dev/null +++ b/openforcefields/offxml/openff_unconstrained-2.1.0-rc.1.offxml @@ -0,0 +1,391 @@ + + + The Open Force Field Initiative + 2023-04-10 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +