[gmx-developers] reading non-gromacs trajectory formats and adding of default extension

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Nov 26 15:07:51 CET 2009

Hi Roland,

You mention that now "The default extension is only added if the  
specified file does not exist." Does this mean that I can now do this:

mdrun -deffnm this -o /dev/null -c /dev/null -g /dev/null

This would be very convenient to alleviate demand on our file system  
where we are running very many very short simulations and the  
opening/closing is beginning to cause problems.


Quoting Roland Schulz <roland at utk.edu>:

> Hi,
> I just commited the Gromacs support for the VMD molfile plugin API.
> This allows all analysis tools to read all VMD supported trajectory formats
> (e.g. DCD).
> It requires a VMD binary compiled with the same architecture as GROMACS
> (e.g. both 64bit).
> It is by default compiled in in case dlopen is supported (thus for all mayor
> architectures).
> It changes one earlier behavior (even if dlopen support is not compiled in):
> The default extension is only added if the specified file does not exist.
> e.g. if both the file file.dcd and test.dcd.xtc exist then g_rms -f test.dcd
> reads file.dcd and not test.dcd.xtc.
> Roland
> --
> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
> 865-241-1537, ORNL PO BOX 2008 MS6309

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