ADL: PDBQT problems?

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ADL: PDBQT problems?

wu shaun
wu shaun 与你共享了 OneDrive 文件。若要查看文件,请单击下面的链接。


autodock fail.PNG<!AgMGJqP3NKxHhWimk84hd9N9f6ZL>


analog 1 pdb.pdbqt<!AgMGJqP3NKxHhWnjkslxu1cTqf0p>




human serum albumin.pdbqt<!AgMGJqP3NKxHhWvehR4cl7sbQl4e>


      This is my first time using Autodock. I have to dock and score the analog of a drug, but it takes forever on the command prompt. I have 4 CPUS and it has been running for 30 minutes. I suspect there are errors in my PDBQT files because I changed a few lines to make the command prompt run. Here are my PDBQT files for Autodock.

Thank you very much!

-Shaun Wu
--- ADL: AutoDock List  --- ---