[gmx-users] Box vector question

[Jochen Hub]

Marc Charendoff wrote:

>Hey all.
>
>I'm trying to visualize a *.gro file w/VMD and am
>having no luck. VMD developer says:
>  
>
Have you tried it with the pdb file?

editconf -f x.gro -o y.pdb

Jochen

>Hi,
>  Here's the only .gro file format spec I can find
>presently:
>http://www.gromacs.org/documentation/reference/online/gro.html
>
>My understanding of that specification is that while
>the last 6
>of the 9 box vectors may be omitted, the first three
>may not.
>If I understand correclty, this means that files that
>are
>completely missing the box vectors are illegally
>formatted.
>Perhaps a Gromacs developer or expert could comment on
>this?
>
>  John Stone
>  vmd at ks.uiuc.edu
>
>. . . I cut and paste three floating box vectors into
>*,gro file and get nothing. What am I missing?? Is
>there a specific method to generating box vectos?
>
>e.g. file:
>
>PRODRG COORDS
>   22
>    1AHL  CAS      1  -0.052  -0.933  -0.149
>    1AHL  CAR      2  -0.108  -0.803  -0.090
> 
>.........................................................................
>
>    1AHL  C       21   0.131   0.790   0.181
>    1AHL  O       22   0.218   0.798   0.272
>     5.90620   6.84510   3.05170
>_______________________________________________
>gmx-users mailing list    gmx-users at gromacs.org
>http://www.gromacs.org/mailman/listinfo/gmx-users
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.
>Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>  
>


-- 
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************