[gmx-developers] How to use xtcio to read different trajectories?

[Roland Schulz]

Hi,

GROMACS uses vmd to read non-GROMACS trajectory formats like CHARMM and
Desmond. If you are looking for a library to read all these formats the
VMD-IO is a good option (others like e.g. Babel/MMTK are also available).
You can look at the GROMACS code of how to use VMD-IO form a different
applications. For questions of how to use VMD-IO you should ask on the vmd
mailinglist.

Roland

On Mon, Oct 10, 2011 at 7:30 AM, Yutong Zhao <rakuen at gmail.com> wrote:

>  Hi,
>
>
> I'm working on a GPU conformer clusterer and I would like to be able to use
> it to read different trajectory types.
> From what I understand, xtcio.o is what's needed to read
> gromacs/amber/charmm/desmond trajectories, and I would like make it work as
> a stand-alone library.
>
> xtcio.h includes:
>
> "typedefs.h"
> "gmxfio.h"
> "xdrf.h"
>
> So for me to use the xtcio.o library I would need to also include
> "xtcio.h", and "typedefs.h", "gmxfio.h", "xdrf.h"
>
> and each of those header files includes a ton of other headers.
>
> What would be the best way to approach this?
>
>
>
> --
> Yutong Zhao
> www.proteneer.com
>



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20111013/931b1c30/attachment.html>