Hi,
On Mon, Aug 5, 2013 at 1:41 PM, Hailin Huang <hailin.huang.my.liu.edu> wrote:
> thus the center of mass of the protein was mis-calculated. Turned out the
> protein was not auto-imaged but just flipped 180 degrees. (I was trying to
The 'autoimage' command will never 'flip' coordinates as it performs
translations only. Despite the strange topology, 'autoimage' should
still work because even if cpptraj cannot ascertain the element it
does not change the mass (i.e. whatever mass is in the topology will
be retained) so center of mass calculations should be unaffected. Can
you send me off-list the topology and one coordinate frame so I can
try to reproduce what you are seeing? Thanks.
-Dan
--
-------------------------
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 Mon Aug 05 2013 - 17:00:03 PDT
