Rosetta 运行脚本 - 从集群到终端命令行

在普通的终端命令行中，可以直接将脚本内容保存为一个文件，比如命名为 'rosetta.cmd'，然后在终端中执行以下命令：

/work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/1 -run:seed_offset 1 -out:suffix _1 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/2 -run:seed_offset 2 -out:suffix _2 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/3 -run:seed_offset 3 -out:suffix _3 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/4 -run:seed_offset 4 -out:suffix _4 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/5 -run:seed_offset 5 -out:suffix _5 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/6 -run:seed_offset 6 -out:suffix _6 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/7 -run:seed_offset 7 -out:suffix _7 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/8 -run:seed_offset 8 -out:suffix _8 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/9 -run:seed_offset 9 -out:suffix _9 /work/davis/ligand_dock.linuxiccrelease @FLAGS.txt -in:file:s input/jnk_pp_1_001.pdb -out:path:pdb work/jnk_pp_1_001/10 -run:seed_offset 10 -out:suffix _10

其中，每一行对应一个任务，可以根据需要修改输入文件、输出路径、随机数种子等参数。注意，这种方式需要手动执行每个任务，不能像集群脚本一样自动提交和调度任务。