Dear Justin,
Thank you very much from your response.
Best Regards
Dina
________________________________
From: Justin A. Lemkul <[email protected]>
To: dina dusti <[email protected]>; Discussion list for GROMACS users
<[email protected]>
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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