diff --git a/openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb b/openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb index 489d6d2..5cd47fd 100644 --- a/openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb +++ b/openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb @@ -44,7 +44,7 @@ "if \"COLAB_RELEASE_TAG\" in os.environ:\n", " !pip install -q condacolab\n", " import condacolab\n", - " condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.0.0/OpenFEforge-1.0.0-Linux-x86_64.sh\")" + " condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")" ] }, { @@ -885,6 +885,7 @@ "\n", "rbfe_settings.simulation_settings.equilibration_length = 10 * unit.picosecond\n", "rbfe_settings.simulation_settings.production_length = 50 * unit.picosecond\n", + "rbfe_settings.engine_settings.gpu_device_index = None # default is to require CUDA, None allows for falling back to OpenCL or CPU\n", "\n", "pprint(rbfe_settings.simulation_settings.dict())" ]