[gmx-developers] file formats (XML)
kaihsu at biop.ox.ac.uk
Thu Oct 16 10:40:27 CEST 2003
Erik Lindahl, 2003-10-16 00:19:25-0700:
> I've been playing with the idea of having a file format with a header
> containing a simple topology of the system, including bonds, atomtypes
> & names, and charges. If it is only present in the first frame it won't
> increase the size significantly, but with a standard format you could
> forget about keeping those tpr files around for analysis or viewing.
This is nice: afterwards the simulator just hands us
(BioSimGrid) this file, and the O(M*N) part of the
database-deposition job is done (the metadata part of the
job being O(1)).
United Nations Day is 24 October. http://www.un.org/events/unday/
More information about the gromacs.org_gmx-developers