[gmx-developers] Reading charmm dcd files

[Yang Ye]

I assume that you are looking for converting xtc to dcd. For this, you 
can look for Groot's download
http://www.mpibpc.gwdg.de/groups/de_groot/xtc.tar.gz

Also to Groot,
it is good to add a line
CALL XDRFCLOSE(ID1,RET)
to close the opened file, in the sample files. Without doing so, after a 
few opening operations, the program will cause Segmentation fault. I 
know that most developer shall figure out this without telling them but 
there are some people like the one I encountered...

Regards,
Yang Ye

On 11/4/2007 12:01 AM, Ran Friedman, Biochemisches Inst. wrote:
> Dear Developers,
>
> I'm thinking about writing a dcd reader (and writer) for gromacs. I've 
> been searching the mailing lists, but found mostly references to other 
> programs. I wonder if anybody already has some experience with it?
>
> Thanks,
> Ran.
>
> ------------------------------------------------------
> Ran Friedman
> Postdoctoral Fellow
> Computational Structural Biology Group (A. Caflisch)
> Institute of Biochemistry
> University of Zurich
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> Tel. +41-44-6354493
> Skype: ran.friedman
> ------------------------------------------------------
>
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