change shell script path

runner.py

@@ -90,7 +90,7 @@ if __name__ == "__main__":
     DT = 0.002  # Example: 2 fs time step
     PDB_FOLDER_PATH = Path("./pdb_files")  # Assuming the PDB files are in a folder named 'pdb_files' in the current directory
     # 传入自定义的bash脚本路径
-    CUSTOM_BASH_SCRIPT_PATH = Path('analysis_pdb/md_gromacs.sh')
+    CUSTOM_BASH_SCRIPT_PATH = Path('md_gromacs.sh')
     # 传入 GMXRC 文件的路径
     GMXRC_PATH = Path('/home/zenglingyu/software/gmx2023.2/bin/GMXRC')
     main(NSTEPS, DT, PDB_FOLDER_PATH, CUSTOM_BASH_SCRIPT_PATH, GMXRC_PATH)