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updates to t4lysozyme rbfe example (#246)
* bump rc releases to v1.7.0 * bump CI to use python 3.12 * update README * bump binder env version for testing * updates to t4lysozyme rbfe example
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openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb

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

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