lingyuzeng/analysis_pdb
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change gmxrc path

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hotwa
2023-12-04 17:00:10 +08:00
parent 90d0f4bd4c
commit 1dec6f0373
1 changed files with 1 additions and 1 deletions
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2
runner.py
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@@ -37,7 +37,7 @@ class SimulationRunner:
self.runner_folder.mkdir(exist_ok=True) self.runner_folder.mkdir(exist_ok=True)
self.bash_script = self.bash_script.absolute() or Path(__file__).resolve().parent / "md_gromacs.sh" self.bash_script = self.bash_script.absolute() or Path(__file__).resolve().parent / "md_gromacs.sh"
# 设置 GMXRC_PATH 环境变量 # 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): def copy_pdb(self):
shutil.copy(self.pdb_file, self.runner_folder / self.pdb_file.name) shutil.copy(self.pdb_file, self.runner_folder / self.pdb_file.name)