Hi,
You are correct, this is a typo in the AT13 manual. Cpptraj behavior
of the 'diffusion' command is the same as ptraj; the average mean
square displacements are dumped to "filename_r.xmgr", and the total
distance traveled to "filename_a.xmgr". Thanks for the report.
-Dan
On Fri, Jun 7, 2013 at 6:04 AM, Asmita Gupta <asmita4des.gmail.com> wrote:
> Hello,
>
> I am using diffusion command as implemented in ambertools v.13. The manual
> says that filename_a.xmgr is average mean square displacement, whereas
> filename_r.xmgr is total distance travelled...
>
> Actual calculations show the files are other way round..is it some typo
> error in the manual? (in fact the previous manuals don't have this
> contradiction)
>
> Asmita
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Jun 07 2013 - 08:00:03 PDT
