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. About the gromacs C files involved: which ones should I look at? Sorry for not making myself clear in the previous message. Thanks a lot in advance, Jones On 3/24/07, David van der Spoel <[EMAIL PROTECTED]> wrote:
Jones de Andrade wrote: > Hi all! > > About the "same" subject... Does anybody ever tried to read the topology > files from gromacs within fortran? top or tpr? The latter is out of the question I'd say. > > I would accept some C routines for this if necessary... :) these are in the code of course, but you basically have to link to the gromacs library. > > Thanks a lot, > > Jones > > On 3/24/07, *Tsjerk Wassenaar* <[EMAIL PROTECTED] > <mailto:[EMAIL PROTECTED]>> wrote: > > Hi Gurpreet, > > Try to get your hands on the original CONCOORD source code > (http://www.mpibpc.gwdg.de/groups/de_groot/concoord/ ; version 1.2 > will do). It is written in fortran, and includes the routines to read > and write xtc files. > > Best, > > Tsjerk > > On 3/24/07, singh <[EMAIL PROTECTED] > <mailto:[EMAIL PROTECTED]>> wrote: > > > > > > > > > > Dear Gromacs users, > > > > > > > > I am trying to read and write xtc files in fortran . Firstly, I > couldn't > > find the file in source directory > > $(GMXHOME)/src/gmxlib/testxtcf.f in gromacs-3.3.1 as > > mentioned on > > http://www.gromacs.org/documentation/reference_3.3/online/xtc.html. > > Even if i copy the code and compile it using the linker options > mentioned on > > the page, I get the following error > > > > > > > > In file test.f:12 > > > > 10 call readxtc(xd,natoms,step,time,box,x,prec,ret) > > > > 1 > > > > Warning: Label 10 at (1) defined but not used > > > > /usr/bin/ld: cannot find -lxtcf > > > > collect2: ld returned 1 exit status > > > > make: *** [test] Error 1 > > > > > > > > Any help is appreciated. > > > > > > > > With Regards, > > > > Gurpreet Singh > > > > > > > > ------------------------------------------------- > > > > University of Dortmund > > Department of Chemistry > > Physical Chemistry I - Biophysical Chemistry > > Otto-Hahn Str. 6 > > D-44227 Dortmund > > Germany > > Office: C1-06 room 176 > > Phone: +49 231 755 3916 > > > > Fax: +49 231 755 3901 > > > > ------------------------------------------------- > > > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > <mailto:gmx-users@gromacs.org> > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before > posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > <mailto:[EMAIL PROTECTED]>. > > Can't post? Read > > http://www.gromacs.org/mailing_lists/users.php > <http://www.gromacs.org/mailing_lists/users.php> > > > > > -- > Tsjerk A. Wassenaar, Ph.D. > Junior UD (post-doc) > Biomolecular NMR, Bijvoet Center > Utrecht University > Padualaan 8 > 3584 CH Utrecht > The Netherlands > P: +31-30-2539931 > F: +31-30-2537623 > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > <mailto:gmx-users@gromacs.org> > http://www.gromacs.org/mailman/listinfo/gmx-users > <http://www.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/search before > posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > <mailto:[EMAIL PROTECTED]>. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- David. ________________________________________________________________________ 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 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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