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I am trying to run alphafold multimer using singularity and even after giving all the necessary flags, I get an error which I am not sure about. Would appreciate any help.
Hi,
I am trying to run alphafold multimer using singularity and even after giving all the necessary flags, I get an error which I am not sure about. Would appreciate any help.
`export alphafold_singularity=/scratch/groups/alphafold_2.1.2.sif
export alphafold_run=/scratch/groups/alphafold/run_alphafold.py
export alphafold_data_dir=/scratch/groups/
singularity exec --nv $alphafold_singularity
python $alphafold_run
--model_preset=multimer
--data_dir=/scratch/groups/alphafold
--fasta_paths=/scratch/groups/EGFRvIII.fa
--output_dir=/scratch/groups/results
--use_gpu_relax=True
--uniref90_database_path=/scratch/groups/uniref90/uniref90.fasta
--mgnify_database_path=/scratch/groups/mgnify/mgy_clusters_2022_05.fa
--template_mmcif_dir=/scratch/groups/pdb_mmcif/mmcif_files
--obsolete_pdbs_path=/scratch/groups/pdb_mmcif/obsolete.dat
--bfd_database_path=/scratch/groups/bfd/bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt
--max_template_date=2022-1-1
--db_preset=reduced_dbs
--uniref30_database_path=/scratch/groups/uniref30/UniRef30_2021_03
--pdb_seqres_database_path=/scratch/groups/pdb_seqres/pdb_seqres.txt
--uniprot_database_path=/scratch/groups/uniprot/uniprot.fasta `
Thank you!
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