[Chimera-users] gromacs trajectory - only atoms, no bonds
Eric Pettersen
pett at cgl.ucsf.edu
Mon Apr 16 11:18:34 PDT 2007
Moo!,
The .tpr file format is basically undocumented, so it's possible
that I've done something wrong somewhere in my code that reads it.
Nonetheless, every trajectory I have access to works correctly (bonds
show up). Could you send me your .tpr file? It would also be nice
if you could send a corresponding .trr file with a frame or two of
your trajectory so I can verify that everything looks okay when I'm
done, but it's not strictly necessary if it's hard for you to make one.
It has been suggested that I support allowing the use of .gro files
instead of .tpr files. WIth a .gro file I would have to guesstimate
connectivity and chemical elements, but in some cases (possibly this
one for instance) it may be preferable.
--Eric
Eric Pettersen
UCSF Computer Graphics Lab
pett at cgl.ucsf.edu
http://www.cgl.ucsf.edu
On Apr 16, 2007, at 1:29 AM, Moo Cow wrote:
> I believe one has to have a very recent chimera in order
> to be able to read gromacs trajectories.
> I have "beta version 1 build 2376 2007/04/11
>
> It is terrific that chimera can read the trajectories
> (without problem), but it then does not seem to join
> the atoms with bonds (it certainly does so for normal
> pdb files). My trajectory is displayed as a set of
> lonely unbonded atoms.
>
> I believe I checked for obvious mistakes on my part. I
> went to the tutorial, found the lines
> repr stick
> and so on. They gave no error message, but did not help.
> Many thanks for any advice.
>
>
> =
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