[gmx-users] using fortran for xtc files

[Jones de Andrade]

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 <tsjerkw at gmail.com> 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 <singh at biophysik.chemie.uni-dortmund.de> 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
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> >  Germany
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> >
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>
> --
> 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
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