[gmx-users] Gromacs 5, TNG, and older trajectory formats

Magnus Lundborg magnus.lundborg at scilifelab.se
Mon May 12 14:12:28 CEST 2014


The new TNG format and library do not affect other formats. So, if you 
do not write/read TNG everything should work as before. There are some 
TNG features that are not implemented yet in GROMACS, e.g. writing 
energy data and/or other custom data. In a future version of GROMACS the 
TNG format might be made the default format, but it is not tested enough 

Best Regards,


On 05/12/2014 01:53 PM, bernhard wrote:
> Dear Gromacs users,
> It seems that with the next Gromacs release (version 5) a new trajectory
> format (TNG) is released
> (http://www.ncbi.nlm.nih.gov/pubmed/24258850<https://owa.nexus.ox.ac.uk/owa/redir.aspx?C=aw1JeMDTs0OcYTAyS2m_6bqPxDJkQdEICHjWbnGG5slVmpMZvcBZQDWeDVelrmM3o9q5y6ZUKhc.&URL=http%3a%2f%2fwww.ncbi.nlm.nih.gov%2fpubmed%2f24258850>).
> I was wondering if the new TNG library influences the way how previous
> formats (e.g. trr or xtc) are processed? In the source of the Gromasc 5
> pre-release I still found the libxdrf code for reading and writing these
> files. Is the TNG library dealing with the TNG format only and leaves the
> other formats untouched or are there differences to be expected how e.g.
> trr and xtc are handled?
> All the best,
> Morpheus

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