Since QM methods of charge assignment scale poorly to larger molecules, and are also conformation dependent, AshGC leads to major performance improvements in this critical step in force field parameterization.
chemrxiv.org/engage/chemr...
>>> from openff.toolkit import Molecule, ForceField
>>> forcefield = ForceField("openff-2.3.0.offxml")
>>> molecule = Molecule.from_smiles("CCO")
>>> interchange = forcefield.create_interchange(molecule.to_topology())
>>> from openff.toolkit import Molecule, ForceField
>>> forcefield = ForceField("openff-2.3.0.offxml")
>>> molecule = Molecule.from_smiles("CCO")
>>> interchange = forcefield.create_interchange(molecule.to_topology())
micromamba create -n openff -c conda-forge "openff-toolkit>=0.17" "openff-forcefields==2026.01.0"
micromamba activate openff
micromamba create -n openff -c conda-forge "openff-toolkit>=0.17" "openff-forcefields==2026.01.0"
micromamba activate openff