[gmx-users] radius of gyration

dina dusti dinadusti at yahoo.com
Wed May 9 04:32:32 CEST 2012

Dear Justin,

Thank you very much from your response.

Best Regards

 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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120508/6529caf4/attachment.html>

More information about the gromacs.org_gmx-users mailing list