Update cmd.txt

cmd.txt

@@ -22,6 +22,7 @@ python -m MOAVS.moavs_hp --csv_file screening_data/2rgp/2rgp_property_100k.csv
 AVS
 python -m MOAVS.avs --csv_file screening_data/2rgp/2rgp_property_100k.csv  --seeds 128 256 --outpath moavs_results/avs_edm_100k --docking_model_name edm  --model_dir ckpts/edm_4M_100k_2rgp --model_ckpt model_99999.pth --init_pose 128 --sampling_batch_size 128 --warmup_ratio 0.01 --n_select 500 --iterations 10 --n_compare 200 --fingerprint_path screening_data/2rgp/fingerprints_100k.npy --prot_path screening_data/2rgp/2rgp.pdb --acq ucb --n_sample 100000 --gp_batch_size 64 --beta 1
 
+python -m MOAVS.avs --csv_file screening_data/2rgp/2rgp_property_100k.csv  --seeds 128 --outpath moavs_results/avs_edm_100k --docking_model_name chai --prot_fasta screening_data/2rgp/2rgp.fasta --msa_dir screening_data/2rgp/2rgp_msas --init_pose 1 --warmup_ratio 0.01 --n_select 500 --iterations 10 --n_compare 200 --fingerprint_path screening_data/2rgp/fingerprints_100k.npy --prot_path screening_data/2rgp/2rgp.pdb --acq qeubo --n_sample 100000 --gp_batch_size 32 --beta 1 --timeout 72
 
 
 export CUDA_VISIBLE_DEVICES=0,1,2,3,4,5,6,7