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

Roland Schulz roland at utk.edu
Fri Oct 14 04:11:30 CEST 2011


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


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
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