diff --git a/env.yaml b/env.yaml index 1839345..35738d5 100644 --- a/env.yaml +++ b/env.yaml @@ -25,6 +25,7 @@ dependencies: - isort - nglview>=3.0.6,<3.1.0 - openff-interchange >= 0.4.0 + - openff-packmol = 0.1 - openff-nagl-base >= 0.5.2 - openff-nagl-models - openff-forcefields >= 2025.10.1 diff --git a/ptm_sim.ipynb b/ptm_sim.ipynb index 899e3d6..7474142 100644 --- a/ptm_sim.ipynb +++ b/ptm_sim.ipynb @@ -872,7 +872,7 @@ }, "outputs": [], "source": [ - "from openff.interchange.components._packmol import (\n", + "from openff.packmol import (\n", " RHOMBIC_DODECAHEDRON,\n", " solvate_topology,\n", ")\n",