[gmx-users] trr-file format

[Erik Lindahl]

Hi Andre,

I'm working on a set of library routines to make this easy, but if you  
want to look at it yourself you can look at the file trxio.c in the  
gmxlib directory.

It's actually only a set of coordinates in the file (and some header  
info in each frame), but we write it according to the XDR standard for  
portable floating-point numbers. There are routines included in gromacs  
to read/write XDR and they are also present in the standard libraries  
on unix.

Cheers,

Erik



On Wednesday, Mar 19, 2003, at 07:26 US/Pacific, Andre Farias de Moura  
wrote:

>
> dear all,
>
> I would like to know the fortran format of
> trr-files, so it would become much easier
> to write analyses programs (at present I'm
> using ASCII files generated by redirecting
> gmxdump output, but that's not reasonable
> if trajectories reach 10 ns or longer...)
>
> (a similar request was made some weeks ago
> in this mailing list, but I haven't seen
> any reply since then)
>
> thanks in advance,
>
> andre
>
> /-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
>       André Farias de Moura
>   Laboratório de Química Teórica
> Universidade Federal de São Carlos
>      São Carlos - SP - Brasil
> /-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
>
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------------------------------------------------------------------------ 
-----
Erik Lindahl, MSc, PhD     <lindahl at stanford.edu>
D109, Fairchild Building
Dept. Structural Biology, Stanford University School of Medicine
Tel. 650-7250754    Fax. 650-7238464

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