AlphaFold 2.2.2-foss-2021a-CUDA-11.3.1

AlphaFold can predict protein structures with atomic accuracy even where no similar structure is known

Accessing AlphaFold 2.2.2-foss-2021a-CUDA-11.3.1

To load the module for AlphaFold 2.2.2-foss-2021a-CUDA-11.3.1 please use this command on Baskerville:

📋 module load bask-apps/live
module load AlphaFold/2.2.2-foss-2021a-CUDA-11.3.1

Bask Apps Env


AlphaFold Databases

The AlphaFold databases, include both the full and reduced versions, are available in ${BASK_APPS_DATA}/AlphaFold. Inside that folder you will find folder(s) dated by download date. Each dated folder contains all of the databases that can be downloaded with the script and was downloaded on the date as indicated by the folder name.

Running AlphaFold

For convenience a symbolic link named alphafold points to the script. So, once the AlphaFold module is loaded, you can just use alphafold instead of or python

The script has been modified so that it is sufficient to define the $ALPHAFOLD_DATA_DIR environment variable for it to pick up all the data provided in that location. So, adding export ALPHAFOLD_DATA_DIR=${BASK_APPS_DATA}/AlphaFold/20220825 to your jobscript will be sufficient for the centrally downloaded databases to be detected.


  • chex 0.1.3
  • contextlib2 21.6.0
  • dm-haiku-0.0.6
  • dm-tree-0.1.7
  • docker 5.0.3
  • immutabledict 2.2.1
  • jmp 0.0.2
  • ml_collections 0.1.1
  • PDBFixer 1.7
  • tabulate 0.8.10
  • toolz 0.11.2
  • websocket-client-1.3.3

More Information

For more information visit the AlphaFold website.


This version of AlphaFold has a direct dependency on: Biopython/1.79-foss-2021a CUDA/11.3.1 cuDNN/ foss/2021a HH-suite/3.3.0-gompi-2021a HMMER/3.3.2-gompi-2021a jax/0.3.9-foss-2021a-CUDA-11.3.1 Kalign/3.3.1-GCCcore-10.3.0 NCCL/2.10.3-GCCcore-10.3.0-CUDA-11.3.1 Python/3.9.5-GCCcore-10.3.0 PyYAML/5.4.1-GCCcore-10.3.0 SciPy-bundle/2021.05-foss-2021a TensorFlow/2.6.0-foss-2021a-CUDA-11.3.1 UCX-CUDA/1.10.0-GCCcore-10.3.0-CUDA-11.3.1

Last modified on 22nd August 2022