diff --git a/rbfe_tutorial/rbfe_python_tutorial.ipynb b/rbfe_tutorial/rbfe_python_tutorial.ipynb index d0abb6a..0512d92 100644 --- a/rbfe_tutorial/rbfe_python_tutorial.ipynb +++ b/rbfe_tutorial/rbfe_python_tutorial.ipynb @@ -70,7 +70,7 @@ "from openfe.protocols.openmm_utils.omm_settings import OpenFFPartialChargeSettings\n", "from openfe.protocols.openmm_utils.charge_generation import bulk_assign_partial_charges\n", "\n", - "charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"am1bcc\", off_toolkit_backend=\"ambertools\")\n", + "charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"nagl\")\n", "\n", "charged_ligands = bulk_assign_partial_charges(\n", " molecules=ligands,\n", @@ -573,7 +573,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.11.5" + "version": "3.12.12" } }, "nbformat": 4,