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DCS1955
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Work unit "Flavors" -- execution times

Happily crunched for one day. I have noticed that like other projects (ARP excluded) there are different "Flavors" with short medium and long execution times. OPN1_000005_ ,OPN1_0000013_, OPN1_000031 respectively.

Does anyone know the reason/criteria for the various WU sizes?
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[Edit 1 times, last edit by dcs1955 at May 15, 2020 4:42:54 PM]
[May 15, 2020 4:40:22 PM]   Link   Report threatening or abusive post: please login first  Go to top 
uplinger
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Re: Work unit "Flavors" -- execution times

Reason for different sizes are the ligands they are doing the work against. Som ligands are more difficult than others. We try our best to size work units based on atom counts, however an additional complexities are how many torsions the ligands have and how well it matches up with the target. This will cause a variation in difficulty from one work unit to the next. Ligands are put in batches somewhat random, so we should have pretty even distribution between batches, but you may see differences between even two batches.

Thanks,
-Uplinger
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DCS1955
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Re: Work unit "Flavors" -- execution times

Thanks Uplinger

Is there a connection to the complexity to the Numbers I identified.
Sort of like the HSTB T300, T325, T350
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uplinger
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Re: Work unit "Flavors" -- execution times

Short answer: Nope :)

Thanks,
-Uplinger
[May 15, 2020 8:56:37 PM]   Link   Report threatening or abusive post: please login first  Go to top 
DCS1955
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Re: Work unit "Flavors" -- execution times

Ok thanks..... I will just sit back and watch machines crunch way. :)))
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[May 15, 2020 10:35:27 PM]   Link   Report threatening or abusive post: please login first  Go to top 
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