The radius of gyration is the root mean square distance of the
selected atoms from their center (optionally mass-weighted) - the
actual formula is easily obtained via a Google search. The maximum
R.o.G. is the maximum distance of a selected atom from the center.
Hope this helps,
-Dan
On Tue, Jun 14, 2016 at 5:42 AM, Jean-Patrick Francoia
<jeanpatrick.francoia.gmail.com> wrote:
> Hi,
>
>
> I have a naive question. The radgyr command calculates the radius of
> gyration for a specified mask of atoms. It can also calculate the
> maximum radius of gyration. What is the difference between the two ? I
> would assume the radius of gyration is the distance between the
> molecule's center and the the atom the most far from it. But it's a
> simple assumption.
>
>
> Could you enlighten me ?
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Jun 14 2016 - 08:00:03 PDT
