Hi,
On Fri, Jan 9, 2015 at 1:44 AM, Sourav Purohit <sour000.gmail.com> wrote:
> The third and the fourth lines (in bold) show a very different value for
> the x component of the vector joining the two atoms (-13.4470 and 78.0830).
> What could be the reason for this??
Assuming the atoms selected by :17.O5' and :24.O3' are in different
molecules, my first thought would be an imaging artifact. Instead of
'center'/'image', try using 'autoimage' instead. Also, visualizing
your trajectory to see what actually happened is always a good idea.
-Dan
>
> Thanks
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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 Fri Jan 09 2015 - 12:00:02 PST
