diff --git a/runner.py b/runner.py index 5d588aa..4eb6cf2 100755 --- a/runner.py +++ b/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