Many .01 Results

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MattDavis
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Message 30789 - Posted: 7 Nov 2006, 23:21:21 UTC

Is anybody else getting a ton of .01 lowest results? This can't be a coincidence, so others have to be getting results like this.

http://img177.imageshack.us/img177/9256/untitledge5.jpg
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Profile jaxom1
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Message 30796 - Posted: 8 Nov 2006, 3:42:39 UTC

Same here...

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BennyRop

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Message 30797 - Posted: 8 Nov 2006, 3:53:45 UTC

0.01 rmsd results only show up on 2 of the WUs I've turned in; one of which was my 0.01; although someone else had a better (lower) energy than my result.

It does seem like the rmsd calculations are broken.
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hugothehermit

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Message 30832 - Posted: 9 Nov 2006, 3:37:46 UTC
Last modified: 9 Nov 2006, 3:42:20 UTC

I would guess that Rhiju hasn't seen this thread yet, but it is an error, that is explained here
I'm a little sorry to say this, but the very low RMSD workunits of 0.1 are due to a bug in how the RMSD values were read out from the reported structures into the database that makes the cool graphs. That same issue leads to the sharp vertical lines at 1.0, 2.0, and 3.0. I've fixed this in the new apps being tested on ralph. My apologies for the confusion!

An interesting scientific point, though, is that we never expect to get better than about ~0.5 A from the "right" answer, because the true structures of proteins have thermal fluctuations at about this level. So if you experimentally solve the structure of a protein under slightly different conditions, in different crystal forms, or with different techniques (e.g., nuclear magnetic resonance spectroscopy vs. crystallography) you'll get slightly different answers. Our goal, of course, is to predict structures within this kind of precision (0.5 A); as pointed out below, structures with accuracies of better than ~2.0 A would still be extremely valuable for pharmaceutical applications.


I'd say that the 0.1 is a typo, but what's a typo between friends ;)

Edit: for some typo's of my own :)
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Message boards : Number crunching : Many .01 Results



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