From b016b24747e684b4814ea47df9054025f2604d42 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Iv=C3=A1n=20Pulido?=
 <2949729+ijpulidos@users.noreply.github.com>
Date: Thu, 23 Oct 2025 15:12:06 -0400
Subject: [PATCH] Quick fix using NAGL instead of legacy ambertools.

---
 rbfe_tutorial/rbfe_python_tutorial.ipynb | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

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,