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setting openmm-8.0.0 (required for python 3.11, new google colab default)
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beta/relax_amber.ipynb

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@@ -68,7 +68,7 @@
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"\n",
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"if not os.path.isfile(\"AMBER_READY\"):\n",
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" print(\"installing amber...\")\n",
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" os.system(f\"mamba install -y -q -c conda-forge openmm=7.7.0 python='{PYTHON_VERSION}' pdbfixer 2>&1 1>/dev/null\")\n",
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" os.system(f\"mamba install -y -q -c conda-forge openmm=8.0.0 python='{PYTHON_VERSION}' pdbfixer 2>&1 1>/dev/null\")\n",
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" os.system(\"touch AMBER_READY\")\n",
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"\n",
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"PATH = f\"/usr/local/lib/python{PYTHON_VERSION}/site-packages/\"\n",

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