[gmx-users] radius of gyration

[dina dusti]

Dear Justin,

Thank you very much from your response.

Best Regards
Dina



________________________________
 From: Justin A. Lemkul <jalemkul at vt.edu>
To: dina dusti <dinadusti at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Wednesday, May 9, 2012 4:52 AM
Subject: Re: [gmx-users] radius of gyration
 


On 5/8/12 4:50 PM, dina dusti wrote:
> Dear Justin,
> 
> Thank you very much from your help, but may I ask you to say me why the error
> estimate of Rg is very smaller than Rgx, Rgy, Rgz, Please? I didn't understand
> any thing from paper about this problem!
> 

The value of Rg is calculated from the (x,y,z) components of the molecule's size, which, since the molecule is tumbling through solution, vary quite a bit.  Diffusion in three dimensions doesn't necessarily impact the size of the molecule directly and hence the value of Rg is not affected as strongly.

For a more exact description of how things are calculated, you'd have to go through the code for a real mathematical proof.

-Justin

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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