[gmx-users] radius of gyration

Justin A. Lemkul jalemkul at vt.edu
Wed May 9 02:22:58 CEST 2012

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


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