[gmx-users] using fortran for xtc files
David van der Spoel
spoel at xray.bmc.uu.se
Sat Mar 24 21:56:30 CET 2007
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 though.
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,
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
More information about the gromacs.org_gmx-users