change gmxrc path
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@@ -37,7 +37,7 @@ class SimulationRunner:
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self.runner_folder.mkdir(exist_ok=True)
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self.bash_script = self.bash_script.absolute() or Path(__file__).resolve().parent / "md_gromacs.sh"
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# 设置 GMXRC_PATH 环境变量
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self.gmxrc_path = self.gmxrc_path or Path("/home/lingyuzeng/software/gmx2023.2/bin/GMXRC")
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self.gmxrc_path = self.gmxrc_path or Path("$HOME/software/gmx2023.2/bin/GMXRC")
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def copy_pdb(self):
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shutil.copy(self.pdb_file, self.runner_folder / self.pdb_file.name)
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