OpenFE ASFE - solvation_set - freesolv - 2026-08-06-openff-2.3.0-solvation_set_freesolv

OverviewASFE benchmark results prepared from AlchemicalArchive JSON file(s) generated with OpenFE and Alchemiscale. This submission describes the ASFE benchmark covering the solvation_set benchmark set (freesolv)prepared with openff-2.3.0/tip3p for solvents and nagl_openff-gnn-am1bcc-1.0.0.pt for solutes andcofactors. The archive contains 603 edges across 603 unique solutes and 1 unique solvents. Resultsare derived from archived Alchemiscale workflow data. This is the full freesolv set that isparametrizable by OpenFF-2.3.0, submitted before the development of OpenFF subsets. Repository ReferenceThis submission is linked from the OpenFE Benchmarks repository:https://github.com/OpenFreeEnergy/openfe-benchmarks/tree/main/openfe_benchmarks/results/2026-08-06-openff-2.3.0-solvation_set_freesolv Software Versionsopenfe_version: "1.8.0"openmm_version: "8.2.0"openff_toolkit_version: "0.18" Alchemical Network Keys - AlchemicalNetwork-55961080ba1805b112aff83fca84b15f: solvation_set/freesolv Recommended Descriptorspartial_charges: nagl_openff-gnn-am1bcc-1.0.0.pt forcefield: ["openff-2.3.0", "tip3p"] BenchmarkData Provenance (from openfe-benchmarks planning script) with associated network key benchmark_data: source_repository: https://github.com/OpenFreeEnergy/openfe-benchmarks "solvation_set": "freesolv": AlchemicalNetwork-55961080ba1805b112aff83fca84b15f Protocol Settingsprotocol_settings: - protocol: "ASFEProtocol" protocol_library: "pontibus" timestep: "4.0 fs" temperature: "298.15 K" pressure: "1 bar" forcefields: ["openff-2.3.0", "tip3p"] small_molecule_forcefield: "" partial_charges: "nagl_openff-gnn-am1bcc-1.0.0.pt" equilibration_time: production_time: vacuum_equilibration_time: "500.00000000000006 ps" vacuum_production_time: "2.0 ns" solvent_equilibration_time: "1.0 ns" solvent_production_time: "10.0 ns" lambda_functions: "" lambda_windows: "" lambda_schedule: "" notes: "Applies to all edges"