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Papa3
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Atom colors?

Where can I find a guide to the elements represented by the various colors on the FaaH visual display? The size is a rough guide (the smallest ones are probably hydrogen, etc.), but is there an exact description someplace?
[Oct 31, 2008 9:54:53 PM]   Link   Report threatening or abusive post: please login first  Go to top 
Sekerob
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Re: Atom colors?

I Suppose you've read the FAQ, which reveals little on the colored spheres: http://www.worldcommunitygrid.org/projects_sh...Faq.do?shortName=faah#193
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Papa3
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Re: Atom colors?

I Suppose you've read the FAQ, which reveals little on the colored spheres: http://www.worldcommunitygrid.org/projects_sh...Faq.do?shortName=faah#193

The FAQ says that the colors represent how strong a binding there is at a particular point on the ligand. So the colors must not represent the atoms of various elements within the ligand. But I have noticed that all the spheres of the same size have the same color. Is the size also a direct function of the binding energies, thus essentially reinforcing the message conveyed by the color? Also, it seems now that the actual ligand molecule is not even shown on the visual display - only the good binding points are shown and the ligand itself is invisible. Is that correct? If so, why is the ligand itself not being shown?
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Sekerob
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Re: Atom colors?

It's well possible that the size represents the amount of electrostatic and non bonded energy.

Following the Research page link came upon a Autodock tutorial.

http://autodock.scripps.edu/

Enjoy
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Sekerob
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Re: Atom colors?

Remembered a post from last year mentioning spheres which goes here: http://www.hhmi.org/news/perryman_mccammon20060310.html

If you hold the left button with of the mouse when hovering over the graph, you can freeze the rotating image and turn it in all directions in such a way to put the position so that you can better monitor the coming and going.

Here's an image

http://www.hhmi.org/news/popups/perryman_pop.html
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[Edit 2 times, last edit by Sekerob at Oct 31, 2008 11:07:09 PM]
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Papa3
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Re: Atom colors?

http://autodock.scripps.edu/faqs-help/manual/...toDock3.0.5_UserGuide.pdf

It looks like AutoDock provides access to all the information needed to display the ligand. But the FaaH visualization is done by the FaaH software running on top of AutoDock. That FaaH software is where the true answer to the question must reside.
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Former Member
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Re: Atom colors?

Hi,

I have often wondered myself on occasion if there is any rhyme or reason behind the graphics and if it's nothing short of inaccurate "Eye Candy" while the real work goes on invisible?

Either way, the average person probably just can see some graphics dancing and assumes something productive is being done.

It would be nice to have a more descriptive process and logic when you hover over it with the mouse or something. It might give more end users a more "fullfilling purpose."
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Sekerob
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Re: Atom colors?

http://autodock.scripps.edu/faqs-help/manual/...toDock3.0.5_UserGuide.pdf

It looks like AutoDock provides access to all the information needed to display the ligand. But the FaaH visualization is done by the FaaH software running on top of AutoDock. That FaaH software is where the true answer to the question must reside.

For good order, we're on the much advanced Autodock 4

http://autodock.scripps.edu/wiki/NewFeatures

The engine number WAS printed somewhere right top of the graphics view in the old UD Agent (see FAQ link above), but not in the BOINC version. Think it was 4.0.3.6.

Little drilling:

Atom Types

* More atom types are supported by both AutoGrid 4 and AutoDock 4. Specifically, AutoDock 3 supported ligands with a maximum of 6 different atom types, now the limit is 22. Here are more details about atom types in AutoDock 4 ".

The 22 atom type are listed there.

Graphics are eye-candy for sure, a "backbone" shown per the WCG Help FAQ and an "It's Alive" feedback. The new BOINC 6 even permits now to limit the CPU time used by them and the number of frames per second (website device profile only).
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[Edit 1 times, last edit by Sekerob at Nov 1, 2008 6:17:35 AM]
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Re: Atom colors?

This post got me thinking and wondering if there could be more than just colors at work, but 'gradients' of the colors also. Lighter red could symbolize lower binding energy while darker red could symbolize higher binding energies?

Transparency really weak and flashing. Such concepts could symbolize other functions or features? Video games already use such concepts and ideas to convey information automatically in a common sense form.

Is there anyone working on graphics/interface alone or specializing in it?
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uplinger
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Re: Atom colors?

Greetings,

The colors you see are based on the energies presented when compared to the best energy of the calculations. There are only 6 colors shown.

Yellow, red, magenta, blue, cyan, green.

The sphere size match the colors, so there is not a small yellow and a large yellow.

To your question on specializing in graphics, that would be me.

-Uplinger
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