ADL: Problem about autodock

Van Dam, Hubertus hvandam at bnl.gov
Thu Sep 10 12:15:01 PDT 2020


Hi Apisara,

When you run 

	autogrid4.exe -p file.gpf -l file.glg

do you get any error messages? I don't use Autodock on Windows machines, so I am not entirely sure how that works, but on Windows machines the native way to provide command line options would be

	autogrid4.exe /p file.gpf /l file.glg

although it seems that the hyphen notation also works in some cases (maybe it depends on the code and I don't know if autogrid builds differently for Windows).

Either way, any error messages produced would be very helpful. If the autogrid produced any "file.glg" log file then this would contain the error messages. If for some reason that autogrid program cannot run at all, I would expect to see something in your terminal window that provides some clues as to why the program won't run.

Best wishes,

     Huub

-----------------------------------------------------------------------------------------------------
Hubertus van Dam, 631-344-6020, hvandam at bnl.gov
Brookhaven National Laboratory
 

On 9/9/20, 23:48, "autodock-bounces at scripps.edu on behalf of อภิสราภรณ์ ใบเจริญ" <autodock-bounces at scripps.edu on behalf of anan.unun26 at gmail.com> wrote:

    ---------- Forwarded message ---------
    จาก: อภิสราภรณ์ ใบเจริญ <anan.unun26 at gmail.com>
    Date: จ. 20 เม.ย. 2020 เวลา 20:11
    Subject: Problem about autodock
    To: <autodock at scripps.edu>


    Dear sir
         My name is Apisara Baicharoen. I am a student. I have problem with
    autodock for docking.
    First, my molecule is deformed. This molecule is trimethoprim. That is
    shown below.
    Last, I followed https://urldefense.com/v3/__http://www.youtube.com/watch?v=kEEOLK_N0s__;!!P4SdNyxKAPE!T6xGt3rwEdVjqVM5UQyuGryFPts0VL7mBbbmRb6xcPEClzcDg6eLF1eMEUA3-u4$  for docking . However,
    i could not save file.glg and file.dlg in order to continue next step for
    docking. In addition, I tried to use command in pc with code autogrid4.exe
    -p file.gpf -l file.glg but it is not successful.

          Please help me. This is my project for master degree.

    Your sincerely

    Sent from my iPhone




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