ADL: Simple survey - A or B

Van Dam, Hubertus hvandam at bnl.gov
Sat Apr 25 19:59:13 PDT 2020


Hi Rick,

The work I use Autodock for is COVID related. We have pulled a team together from various disciplines to help with the COVID effort in collaboration with other labs.

Best wishes,

     Huub

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

On 4/25/20, 06:31, "autodock-bounces at scripps.edu on behalf of Rick Sheridan" <autodock-bounces at scripps.edu on behalf of ricksher at gmail.com> wrote:

    Thank you both very much for the responses and background. I've forwarded
    to my contacts in the organization that's capable of doing anything about
    it which is all I can say about that (reminder this is a publicly-viewable
    forum). I'm personally at your disposal for reaching via ricksher _at_
    gmail.
    
    Out of curiosity, can you describe whether your respective research
    activity is covid-related or non-covid-related?
    
    Best,
    Rick
    
    On Thu, Apr 23, 2020 at 5:56 PM Van Dam, Hubertus <hvandam at bnl.gov> wrote:
    
    > Hi Rick,
    >
    > B. in response to an over simplified question.
    >
    > This may not be entirely helpful as you are probably trying to make a
    > simple decision, but I'll provide with my view anyway and you can decide
    > whether you want to use that information.
    >
    > 1. Reverting to back to Mojave violates my organization's cybersecurity
    > policy and I might get kicked off the network.
    >
    > 2. The 64-bit Mac issue is not going away and we'll need a 64-bit
    > AutoDockTools at some point no matter what (you support that for Linux so I
    > don't think that is particularly hard for a Mac)
    >
    > 3. The more troubling issue on the Mac that worries me is that they are
    > moving away from OpenGL (they are adopting Metal). As a result you cannot
    > even install AutoDockTools on a remote Linux machine and throw a Window
    > back to your screen. The only thing that I have been able to get to work
    > somewhat is installing 64-bit Linux AutoDockTools in a Docker container,
    > and using the Mac Screenshare feature to access the graphics. This approach
    > is, however, very unstable with the whole container crashing frequently.
    > Fixing this problem seems like a major issue to me. Of course, you're not
    > the only one hit by this problem. VMD is in a similar pickle although
    > someone has been able to compile a version of VMD for Catalina (see the
    > most popular answer to this question:
    > https://urldefense.com/v3/__https://www.researchgate.net/post/VMD_not_working_on_macOS_1015_Catalina-Any_suggestions__;!!P4SdNyxKAPE!SQupwOgClo9nkAv967VnTzFjRLVZNBxIdcshb3J3nHx9c4GOi7zWoOyzbV0aORY$ 
    > which is what I am using nowadays). This port was built by Francois-Xavier
    > Coudert and he must have figured out how to get around the OpenGL issue, so
    > it might be worth asking him.
    >
    > 4. In the meantime I use AutoDockTools on a remote Linux machine without
    > any of the graphical functionality. Whenever, I need graphics I bring the
    > data back to my Mac and visualize things as best as I can with VMD. As I
    > work with a team of people where a lot of the data preparation is done by
    > others this kind of works for me. I realize that most other users won't be
    > in this situation and that the lack of visualization capabilities will hit
    > them a lot harder.
    >
    > I hope this information helps.
    >
    > Best wishes,
    >
    >     Huub
    >
    >
    > -----------------------------------------------------------------------------------------------------
    > Hubertus van Dam, 631-344-6020, hvandam at bnl.gov
    > Brookhaven National Laboratory
    >
    >
    > On 4/23/20, 05:34, "autodock-bounces at scripps.edu on behalf of Rick
    > Sheridan" <autodock-bounces at scripps.edu on behalf of ricksher at gmail.com>
    > wrote:
    >
    >     Hi Autodock users -
    >
    >     A) Would you like a private link to downgrade back to Mojave (32-bit)
    >     B) You have no need for such a link.
    >
    >     Kindly reply A or. B.
    >
    >     Regards,
    >     Rick
    >
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