diff --git a/README.md b/README.md
index 5b63843..6991a56 100644
--- a/README.md
+++ b/README.md
@@ -1,6 +1,6 @@
# OpenFF Force Fields
-[](https://github.com/openforcefield/openff-forcefields/actions?query=branch%3Amaster+workflow%3ACI)
+[](https://github.com/openforcefield/openff-forcefields/actions?query=branch%3Amain+workflow%3ACI)
This repository contains force fields released by the [Open Force Field Initiative](https://openforcefield.org).
@@ -28,6 +28,8 @@ 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-2.2.1.offxml` | | Sage | September 11, 2024 | No |
+| `openff_unconstrained-2.2.1.offxml` | | Sage | September 11, 2024 | No |
| `openff-2.2.1-rc1.offxml` | | Sage | July 22, 2024 | No |
| `openff_unconstrained-2.2.1-rc1.offxml` | | Sage | July 22, 2024 | No |
| `openff-2.2.0.offxml` | [](https://doi.org/10.5281/zenodo.10995191) | Sage | April 18, 2024 | No |
@@ -177,6 +179,8 @@ Force fields moving forward will be called `name-X.Y.Z`
- `2024.07.0`: This release adds `openff-2.2.1-rc1.offxml` and `openff_unconstrained-2.2.1-rc1.offxml`, which contains re-fit valence parameters where linear angles have been pinned to linear equilibrium values.
+- `2024.09.0` This release adds the Sage 2.2.1 force field with `openff-2.2.1.offxml` and `openff_unconstrained-2.2.1.offxml`, with identifical parameters to 2.2.1-rc1.
+
#### Acknowledgements
Project based on the
diff --git a/canary/scripts/test_hmr.py b/canary/scripts/test_hmr.py
index 4024f38..a6d3d11 100644
--- a/canary/scripts/test_hmr.py
+++ b/canary/scripts/test_hmr.py
@@ -1,13 +1,13 @@
-import importlib.resources
+import pathlib
import sys
import numpy as np
import openmm.app
import openmm.unit
-from openff.toolkit.topology import Molecule
+from openff.toolkit import ForceField, Molecule
from openmmforcefields.generators import SystemGenerator
-DATA_PATH = importlib.resources.files("canary") / "data"
+DATA_PATH = pathlib.Path(".") / "canary" / "data"
coverage_mols = DATA_PATH / "coverage.smi"
propyne_mols = DATA_PATH / "propynes.smi"
@@ -58,8 +58,13 @@ def hmr_driver(mol, ff_name):
integrator = openmm.LangevinMiddleIntegrator(temperature, collision_rate, timestep)
context = openmm.Context(system, integrator)
+
+ # generate conformers, minimize, and set positions
mol.generate_conformers(n_conformers=1)
- context.setPositions(mol.conformers[0].to_openmm())
+ ff = ForceField(f"{ff_name}.offxml")
+ ic = ff.create_interchange(mol.to_topology())
+ ic.minimize()
+ context.setPositions(ic.positions.to_openmm())
# Run for 10 ps
integrator.step(2500)
@@ -73,7 +78,7 @@ def hmr_driver(mol, ff_name):
if __name__ == "__main__":
"""This function expects to be called with a list of OFFXML files passed to it,
- i.e. piped from git diff upstream/master --name-only"""
+ i.e. piped from git diff upstream/main --name-only"""
# Read force field filenames from stdin
failed_runs = []
for line in sys.stdin:
@@ -98,11 +103,12 @@ def hmr_driver(mol, ff_name):
except NANEnergyError:
failed_runs.append([mol.to_smiles(), ff_name, "NaN energy"])
- except Exception:
+ except Exception as e:
# OpenMM's OpenMMException cannot be caught as it does not
# inherit from BaseException; therefore this clause may
# hit other errors than NaN positions
- failed_runs.append([mol.to_smiles(), ff_name, "NaN position(s)"])
+ # failed_runs.append([mol.to_smiles(), ff_name, "NaN position(s)"])
+ failed_runs.append([mol.to_smiles(), ff_name, str(e)])
if len(failed_runs) > 0:
raise HMRCanaryError("HMR tests failed:", failed_runs)
diff --git a/openforcefields/offxml/openff-2.2.1.offxml b/openforcefields/offxml/openff-2.2.1.offxml
new file mode 100644
index 0000000..2e7c9da
--- /dev/null
+++ b/openforcefields/offxml/openff-2.2.1.offxml
@@ -0,0 +1,395 @@
+
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+ The Open Force Field Initiative
+ 2024-09-11
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diff --git a/openforcefields/offxml/openff_unconstrained-2.2.1.offxml b/openforcefields/offxml/openff_unconstrained-2.2.1.offxml
new file mode 100644
index 0000000..4124048
--- /dev/null
+++ b/openforcefields/offxml/openff_unconstrained-2.2.1.offxml
@@ -0,0 +1,394 @@
+
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+ The Open Force Field Initiative
+ 2024-09-11
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