I have a topo editor which reads, manipulates and writes top or psf
nearly ready, in my public git.
Would be really easy to add tpr reading also.
Still have a few issues to work on.
Actually the biggest issue I have is generalizing the build, i.e.
finding the gromacs lib and so forth. Also, the build for this module
will be cmake, as it seems to have the best support for finding
gromacs. Will using cmake be a problem for a mdanalysis extension
module??
The psf read , write functionality is built in, but top is a lot more
complicated, so I use the gromacs libs (it's their file format
anyway).
So, currently psf read , modify, write is perfect, still have bit left
to do with gromacs dihedrals, but should be publicly testable in 2 ~3
week (currently in the middle of a related project that I want to get
done next week).
Once this module is done, I need to write a bit of glue that stuffs
the universe using this module, just like it uses the existing psf
reader.
Sent from my iPad
On Aug 2, 2012, at 11:33 PM, "
mdana...@googlecode.com"
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