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

Christoph Junghans junghans at votca.org
Mon Oct 10 14:38:57 CEST 2011


vmd has a gpu rdf calculator, it might be worth looking at this code
as vmd can read a lot of trajectory formats including the gromacs

Otherwise you could use the stand-alone library libxdrfile
(<ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.1.tar.gz>) to read xtc



Am 10. Oktober 2011 13:30 schrieb Yutong Zhao <rakuen at gmail.com>:
> 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
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Christoph Junghans
Votca Core Developer

Web: http://www.votca.org

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