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Copy pathsubmit_gbneck2_reference_simulations.sh
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submit_gbneck2_reference_simulations.sh
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sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 78.5 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 78.5 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 4.81 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 4.81 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 33.0 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 33.0 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 47.24 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 47.24 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 36.12 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 36.12 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 4.27 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 4.27 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 25.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 25.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 38.25 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 38.25 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 8.93 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 8.93 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.38 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.38 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.28 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.28 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 1.88 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 1.88 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 36.64 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 36.64 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 21.01 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 21.01 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 35.6 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 35.6 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 29.6 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 29.6 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 4.5 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 4.5 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 20.18 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 20.18 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 13.26 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 13.26 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 7.52 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 7.52 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 43.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 43.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 37.27 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 37.27 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.1 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 6.1 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 32.55 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 32.55 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 10.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 10.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.024 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.024 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 46.53 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 46.53 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.24 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.24 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 7.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 7.3 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 26.74 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 26.74 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 9.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 9.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.104 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.104 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 29.7 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 29.7 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 25.9 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 25.9 -i 100 -ad "gbneck2_production"'
sbatch --array=0,1,2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.56 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.56 -i 100 -ad "gbneck2_production"'