update

runner.py

@@ -198,7 +198,7 @@ def main(simulation_steps, time_step, pdb_folder_path, bash_script_path, gmxrc_p
 if __name__ == "__main__":
     NSTEPS = 50000  # Example: 50000000 steps
     DT = 0.002  # Example: 2 fs time step
-    PDB_FOLDER_PATH = Path("./pdb_gjm")  # Assuming the PDB files are in a folder named 'pdb_files' in the current directory
+    PDB_FOLDER_PATH = Path("./test") 
     # 传入自定义的bash脚本路径
     CUSTOM_BASH_SCRIPT_PATH = Path('md_gromacs.sh')
     # 传入 GMXRC 文件的路径