Hi all! About the "same" subject... Does anybody ever tried to read the topology files from gromacs within fortran?
I would accept some C routines for this if necessary... :) Thanks a lot, Jones On 3/24/07, Tsjerk Wassenaar <[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]> 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 > 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 > -- 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 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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