Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Managing default selection keywords #104

Open
GoogleCodeExporter opened this issue Apr 4, 2015 · 7 comments
Open

Managing default selection keywords #104

GoogleCodeExporter opened this issue Apr 4, 2015 · 7 comments

Comments

@GoogleCodeExporter
Copy link

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

@kritika12298
Copy link

Hello, I am looking forward to contribute to the project related to Atom for GSOC 2020.
Kindly guide me on how to get started.

@IAlibay
Copy link
Member

IAlibay commented Mar 14, 2020

Welcome to MDAnalysis @kritika12298,

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

5 participants