[gmx-users] using fortran for xtc files
Jones de Andrade
johannesrs at gmail.com
Sat Mar 24 22:44:00 CET 2007
The future xml format will be great. And no, cause I can always links my
fortran codes to C routines... It's just "ugly".
Thanks for the clue in grompp.c file. :)
Now that you've mentioned, why couldn't I use the .tpr files? Shouldn't it
be like reading the .xtc files, written by a C written program?
Cause it seems that the .tpr will have the data in a more compact and
definitive way, instead of the possibility of thousands of reads due to the
Even so, the worst that could happen would be to use the grmacs C routines
to read the .tpr file. Could you tell me which files should I look at, in
Thanks a lot in advance!
On 3/24/07, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Jones de Andrade wrote:
> > Hi David.
> > I would say the .top files. .tpr are not of interest in this point,
> > extra and unnecessary information (at least, I expect).
> > I would prefer this in fortran if possible, cause it would more easy for
> > me to manage. But I don't expect it exists.
> I have worked on a XML replacement for tpr files. In that case you would
> get all information that is in the top file, and you can probably use a
> fortran XML library to read such a file. It is not fully functional
> And do you really need fortran?
> > About the gromacs C files involved: which ones should I look at?
> there are many, since the top is processed in quite some detail. Look
> into grompp.c (function new_status).
> > Sorry for not making myself clear in the previous message.
> > Thanks a lot in advance,
> > Jones
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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