This works fine for me -- send me the file offline?
On Wed, Mar 11, 2015 at 6:26 PM, David Hibbitts <[email protected]> wrote:
> I am having great difficulty loading shelx files as trajectories. Loading
> them as multiple (independent) models works fine, but I would like to
> switch to trajectory modes to save on memory usage and to preserve bond
> measurements or custom coloring as the movie is played.
>
> Do trajectories work with res files? Is there a flag I should add to the
> file to assist jmol in identifying? The unit cell, the number of atoms,
> and their sequence do not change between frames. Currently I just get:
>
> "File cannot be loaded as a trajectory"
>
> when I run:
>
> load TRAJECTORY /path/to/file.res
>
> The current *.res files look like:
>
> TITL /tmp/tmp.AlZWr0sjGp/CONTCAR_
> CELL 0.0000 33.0000 33.0000 18.0000 90.0000 90.0000 90.0000
> LATT -1
> SFAC Ru C O H
> Ru 1 0.54162 0.69939 0.07147 1.00000 0.00000
> Ru 1 0.45850 0.69952 0.07156 1.00000 0.00000
> Ru 1 0.70575 0.70040 0.07169 1.00000 0.00000
> ... (~450 atoms)
> ...
> END
> TITL /tmp/tmp.AlZWr0sjGp/CONTCAR_
> CELL 0.0000 33.0000 33.0000 18.0000 90.0000 90.0000 90.0000
> LATT -1
> SFAC Ru C O H
> Ru 1 0.54162 0.69939 0.07147 1.00000 0.00000
> Ru 1 0.45850 0.69952 0.07156 1.00000 0.00000
> Ru 1 0.70575 0.70040 0.07169 1.00000 0.00000
> ... (~450 atoms)
> ...
> END
>
> Thanks,
>
> David Hibbitts
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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Dive into the World of Parallel Programming The Go Parallel Website, sponsored
by Intel and developed in partnership with Slashdot Media, is your hub for all
things parallel software development, from weekly thought leadership blogs to
news, videos, case studies, tutorials and more. Take a look and join the
conversation now. http://goparallel.sourceforge.net/
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