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
>
>
>
> -------------------------------------------------
>
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> Physical Chemistry I - Biophysical Chemistry
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>
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--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
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3584 CH Utrecht
The Netherlands
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________________________________________________________________________
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