diff --git a/.zenodo.json b/.zenodo.json index b024f24..46c7908 100644 --- a/.zenodo.json +++ b/.zenodo.json @@ -5,6 +5,11 @@ "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", "name": "McIsaac, Alexandra" }, + { + "orcid": "0000-0002-6878-0192", + "affiliation": "Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA", + "name": "Westbrook, Brent" + }, { "orcid": "0000-0001-6583-2148", "affiliation": "Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA", diff --git a/README.md b/README.md index e15135a..f42b130 100644 --- a/README.md +++ b/README.md @@ -165,6 +165,8 @@ Force fields moving forward will be called `name-X.Y.Z` - `2024.01.0`: This release adds `openff-2.1.1.offxml` and `openff_unconstrained-2.1.1.offxml`, Sage 2.1.1, which has identical parameters to Sage 2.1.0 (originally released in version `2023.05.1` of the `openff-forcefields` package) but adds Xe van der Waals parameters from [Tang, K.T., Toennies, J.P. New combining rules for well parameters and shapes of the van der Waals potential of mixed rare gas systems. Z Phys D - Atoms, Molecules and Clusters 1, 91–101 (1986).](https://doi.org/10.1007/BF01384663) +- `2024.03.0`: This release adds `openff-2.2.0-rc1.offxml` and `openff_unconstrained-2.2.0-rc1.offxml`, Sage 2.2.0 Release Candidate 1, which modifies some small ring internal angles and remedies issues with sulfamide geometries. + #### Acknowledgements Project based on the diff --git a/openforcefields/offxml/openff-2.2.0-rc1.offxml b/openforcefields/offxml/openff-2.2.0-rc1.offxml new file mode 100644 index 0000000..3bb9006 --- /dev/null +++ b/openforcefields/offxml/openff-2.2.0-rc1.offxml @@ -0,0 +1,395 @@ + + + The Open Force Field Initiative + 2024-03-06 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/openforcefields/offxml/openff_unconstrained-2.2.0-rc1.offxml b/openforcefields/offxml/openff_unconstrained-2.2.0-rc1.offxml new file mode 100644 index 0000000..584d060 --- /dev/null +++ b/openforcefields/offxml/openff_unconstrained-2.2.0-rc1.offxml @@ -0,0 +1,394 @@ + + + The Open Force Field Initiative + 2024-03-06 + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +