Hi all!<br><br>About the "same" subject... Does anybody ever tried to read the topology files from gromacs within fortran?<br><br>I would accept some C routines for this if necessary... :)<br><br>Thanks a lot,<br>
<br>Jones<br><br><div><span class="gmail_quote">On 3/24/07, <b class="gmail_sendername">Tsjerk Wassenaar</b> <<a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi Gurpreet,<br><br>Try to get your hands on the original CONCOORD source code<br>(<a href="http://www.mpibpc.gwdg.de/groups/de_groot/concoord/">http://www.mpibpc.gwdg.de/groups/de_groot/concoord/</a> ; version 1.2<br>will do). It is written in fortran, and includes the routines to read
<br>and write xtc files.<br><br>Best,<br><br>Tsjerk<br><br>On 3/24/07, singh <<a href="mailto:singh@biophysik.chemie.uni-dortmund.de">singh@biophysik.chemie.uni-dortmund.de</a>> wrote:<br>><br>><br>><br>>
<br>> Dear Gromacs users,<br>><br>><br>><br>> I am trying to read and write xtc files in fortran . Firstly, I couldn't<br>> find the file in source directory<br>> $(GMXHOME)/src/gmxlib/testxtcf.f in
gromacs-3.3.1 as<br>> mentioned on<br>> <a href="http://www.gromacs.org/documentation/reference_3.3/online/xtc.html">http://www.gromacs.org/documentation/reference_3.3/online/xtc.html</a>.<br>> Even if i copy the code and compile it using the linker options mentioned on
<br>> the page, I get the following error<br>><br>><br>><br>> In file test.f:12<br>><br>> 10 call readxtc(xd,natoms,step,time,box,x,prec,ret)<br>><br>> 1<br>><br>> Warning: Label 10 at (1) defined but not used
<br>><br>> /usr/bin/ld: cannot find -lxtcf<br>><br>> collect2: ld returned 1 exit status<br>><br>> make: *** [test] Error 1<br>><br>><br>><br>> Any help is appreciated.<br>><br>><br>>
<br>> With Regards,<br>><br>> Gurpreet Singh<br>><br>><br>><br>> -------------------------------------------------<br>><br>> University of Dortmund<br>> Department of Chemistry<br>> Physical Chemistry I - Biophysical Chemistry
<br>> Otto-Hahn Str. 6<br>> D-44227 Dortmund<br>> Germany<br>> Office: C1-06 room 176<br>> Phone: +49 231 755 3916<br>><br>> Fax: +49 231 755 3901<br>><br>> -------------------------------------------------
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</a><br>><br><br><br>--<br>Tsjerk A. Wassenaar, Ph.D.<br>Junior UD (post-doc)<br>Biomolecular NMR, Bijvoet Center<br>Utrecht University<br>Padualaan 8<br>3584 CH Utrecht<br>The Netherlands<br>P: +31-30-2539931<br>F: +31-30-2537623
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