Hi,
The 'diffusion' command entry for CPPTRAJ in the Amber 14 manual
(28.10.14) has a pretty good description of all of these files, as
well as how to use them to calculate the diffusion coefficient.
Hope this helps,
-Dan
On Thu, Jan 22, 2015 at 2:22 AM, Robin Jain <robinjain.chem.gmail.com> wrote:
> Dear all
> Which output file must be used to get the slope of line in
> calculating diffusion coefficient.
>
> 1.*_a.xmgr
> 2. *_r.xmgr
> 3.*_x.xmgr
> 4.*_y.xmgr
> 5.*_z.xmgr
>
> Thanking You.
> --
> Robin Jain
>
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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 Thu Jan 22 2015 - 07:00:02 PST
