calculate radical distribution function around a fixed point

[Yang Li]

Hi dear members!

I want to calculate the RDF of selected atoms around a fixed point or an axis (2D), is there a possible way to do this?

For example, I want to calculate the rdf around the point [0,0,4] or the axis x=0, y=0 (along the Z axis). Is there a method I can do this or do I need to write my own codes?

Thank you very much!

Yang

[Oliver Beckstein]

Hi Yang,

The RDF code in MDAnalysis does not support cylindrical or fixed point averaging (but it’s been a feature that people wanted to have for a while — https://github.com/MDAnalysis/mdanalysis/issues/3201 add your voice there and say what you need). 

If you implement your own solution. consider making a pull request to enhance MDAnalysis. The issue above is a good forum for discussing implementation details.

Best,

Oliver

--
Oliver Beckstein, DPhil * oliver.b...@asu.edu
https://becksteinlab.physics.asu.edu/

pronouns: he/his/him

Associate Professor of Physics
Arizona State University
Center for Biological Physics and Department of Physics
Tempe, AZ 85287-1504
USA