MD Operation (auto)

85.9 /home/databank/zzy/test/MD_auto_workdir


source ~/zzy/gmx2024.4-gpu.sh
source ~/xcy/env/amber24.sh
export OMP_NUM_THREADS=10
export CUDA_VISIBLE_DEVICES=0,1,2

• 'system' folder
• protein structure file (.pdb)
• ligand structure file (.sdf / .mol2)
• mdp folder

# for protein-ligand complex system
python total_control-v2.py 1
# for protein system
python total_control-v2.py 0