| #SBATCH -p gpu | |
| #SBATCH --mem=32g | |
| #SBATCH --gres=gpu:rtx2080:1 | |
| #SBATCH -c 3 | |
| #SBATCH --output=example_3.out | |
| source activate mlfold | |
| path_to_PDB="../inputs/PDB_complexes/pdbs/3HTN.pdb" | |
| output_dir="../outputs/example_3_outputs" | |
| if [ ! -d $output_dir ] | |
| then | |
| mkdir -p $output_dir | |
| fi | |
| chains_to_design="A B" | |
| python ../protein_mpnn_run.py \ | |
| --pdb_path $path_to_PDB \ | |
| --pdb_path_chains "$chains_to_design" \ | |
| --out_folder $output_dir \ | |
| --num_seq_per_target 2 \ | |
| --sampling_temp "0.1" \ | |
| --seed 37 \ | |
| --batch_size 1 | |