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Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand having some default keywords built-in is nice and easy and
will probably suit most users/common operations.
On the other terminology conflict may arise when trying to cover the
nomenclatures used by different forcefields (e.g. CHO can refer to cholesterol
but is also a special CHARMM residue).
To leverage on MDAnalysis powerful selection tools I'd suggest implementing a
way to load one's own dictionary of selection keywords. Maybe the user could be
alerted if the customised dictionary conflicts with the built-in dictionary and
could choose whether or not to override it.
This would allow users to tweak dictionary to the particular
forcefields/systems they use.
What version of the product are you using? On what operating system?
MDAnalysis-0.7.5.1-py2.7-macosx-10.6-i386
Original issue reported on code.google.com by Jean.He...@gmail.com on 25 Apr 2012 at 10:31
The text was updated successfully, but these errors were encountered:
If possible, we would ask you that you write an introduction on the MDAnalysis developer list. Initially I would suggest having a look at the MDAnalysis GSOC blog post and FAQ, and then work on an issue. Further discussions on the projects also can be had over the developer list.
Original issue reported on code.google.com by
Jean.He...@gmail.com
on 25 Apr 2012 at 10:31The text was updated successfully, but these errors were encountered: