[gmx-users] obtaining information from a tpr file (eg topology !)
David van der Spoel
spoel at xray.bmc.uu.se
Wed Oct 24 20:27:07 CEST 2001
On Wed, 24 Oct 2001, Marc Baaden wrote:
>I wonder whether there is an (easy?) way to get from a
>tpr file back to a topology .top or .itp file ? All the
>information must be in there, so it should be possible.
>My question is what is the tool to do so (if it exists) ?
>I am currently using gmx2.0, but I have 3.0 available, too.
>Many thanks in advance,
There is no method available. There is something to make a grompp.log into
a topology but I have never used it.
If you really need it, it shouldn't be so hard to create such a tool...
But in the next gromacs we will probably move to a unified file format
based on XML, which will replace top/gro and tpr files. pdb2gmx would
generate this and mdrun would read it. No more grompp! Among the
advantages are that you can edit the file using one of the many generic
XML editing tools, which automatically include e.g. validtion of the file
content. A further important advantage is that the parallelization stuff
will be moved to mdrun, i.e. you will not need separate tpr files for
different number of processors.
So unless you really need that information in the tpr, do not spend any
time on it.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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