diff --git a/runner.py b/runner.py index 9919138..cbd218b 100644 --- a/runner.py +++ b/runner.py @@ -37,7 +37,7 @@ class SimulationRunner: self.runner_folder.mkdir(exist_ok=True) self.bash_script = self.bash_script.absolute() or Path(__file__).resolve().parent / "md_gromacs.sh" # 设置 GMXRC_PATH 环境变量 - self.gmxrc_path = self.gmxrc_path or Path("/home/lingyuzeng/software/gmx2023.2/bin/GMXRC") + self.gmxrc_path = self.gmxrc_path or Path("$HOME/software/gmx2023.2/bin/GMXRC") def copy_pdb(self): shutil.copy(self.pdb_file, self.runner_folder / self.pdb_file.name)