10.16笔记:O-PNPX2.sdf分子对接

(1)

    bcl.exe molecule:ConformerGenerator -ensemble_filenames O-PNPX2.sdf
      -conformers_single_file O-PNPX2.sdf

#chain="C",步骤2的chain要与它保持一致，链C为自己定义，也可以是其它
<StartFrom name="start_from" chain="C">
            <Coordinates x="103.673" y="31.994" z="-17.050"/>        </StartFrom>

（2）

unbuntu@unbuntu-virtual-machine:~/test$ /home/unbuntu/rosetta_src_2019.35.60890_bundle/main/source/scripts/python/public/molfile_to_params.py O-PNPX2.sdf --chain C -n 00B -p 00B --conformers-in-one-file
......
......
Wrote params file 00B.params

(3）

unbuntu@unbuntu-virtual-machine:~/test$ /home/unbuntu/rosetta_src_2019.35.60890_bundle/main/source/bin/rosetta_scripts.linuxgccrelease  -docking:ligand:ligand_ensemble 0 -nstruct 1

#最后生成的文件00B.params  00B.pdb 
unbuntu@unbuntu-virtual-machine:~/test$ ls
00B.params  00B.pdb  dock.xml  O-PNPX2.sdf  ROSETTA_CRASH.log