[gmx-users] gromos96 file format

[Mark Abraham]

Dallas B. Warren wrote:
> Not sure if this helps, but could you back engineer it from the
> plug-in/reader provided in VMD?  If you have/use VMD, might be an easy
> way to check.

mmm, thanks for the idea. I could reverse engineer stuff from a few 
things that have source code (e.g. GROMACS itself), but file formats can 
be more general than one reader algorithm will tell you, unless you know 
for sure it is 100% compatible. OpenBabel only writes GROMOS96, so 
that's no good to me. I think an excerpt from the GROMOS96 manual 
describing the file format should be freely available for this kind of 
reason.

In particular, unfortunately, VMD's "molfile" plugins are distributed in 
*.so files that have to be compiled binaries, even in the source 
distribution... strange but true.

Mark