Hi,
On Mon, Jan 6, 2014 at 1:28 PM, Brian Radak <radak004.umn.edu> wrote:
> I don't know what, if any, part of this is a bug. Presumably a stripped
> trajectory should always have IFBOX = 0?
>
No, in many cases you may want to preserve unit cell information. This
allows you e.g. to re-image in the future if you want (centering on a
different part of the molecule) etc. Once you remove the box information
you're stuck with the trajectory as-is.
You can prevent box information from being written to a trajectory if you
want with the 'nobox' keyword for the trajout/outtraj commands. You can
also remove box information with 'box nobox' (for trajectory processing) or
'parmbox nobox' (to modify box info in the topology itself).
Hope this helps,
-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) 585-6208 (Fax)
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Received on Mon Jan 06 2014 - 13:00:04 PST
