fixing relax (openmm upgraded to 8.0.0)

sokrypton · Jan 16, 2025 · 406d4c6 · 406d4c6
1 parent 09e31eb
commit 406d4c6
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/AlphaFold2.ipynb b/AlphaFold2.ipynb
@@ -162,7 +162,7 @@
         "\n",
         "if USE_TEMPLATES and not os.path.isfile(\"HH_READY\") and USE_AMBER and not os.path.isfile(\"AMBER_READY\"):\n",
         "  print(\"installing hhsuite and amber...\")\n",
-        "  os.system(f\"mamba install -y -c conda-forge -c bioconda kalign2=2.04 hhsuite=3.3.0 openmm=7.7.0 python='{PYTHON_VERSION}' pdbfixer\")\n",
+        "  os.system(f\"mamba install -y -c conda-forge -c bioconda kalign2=2.04 hhsuite=3.3.0 openmm=8.0.0 python='{PYTHON_VERSION}' pdbfixer\")\n",
         "  os.system(\"touch HH_READY\")\n",
         "  os.system(\"touch AMBER_READY\")\n",
         "else:\n",
@@ -172,7 +172,7 @@
         "    os.system(\"touch HH_READY\")\n",
         "  if USE_AMBER and not os.path.isfile(\"AMBER_READY\"):\n",
         "    print(\"installing amber...\")\n",
-        "    os.system(f\"mamba install -y -c conda-forge openmm=7.7.0 python='{PYTHON_VERSION}' pdbfixer\")\n",
+        "    os.system(f\"mamba install -y -c conda-forge openmm=8.0.0 python='{PYTHON_VERSION}' pdbfixer\")\n",
         "    os.system(\"touch AMBER_READY\")"
       ],
       "metadata": {