chemiscope
chemiscope copied to clipboard
Allow passing an MDAnalysis AtomGroup as `frames` paramater
A direct passing of an MDAnalysis AtomGroup
would be very helpful for people from the Bio molecular dynamics field.
As @Luthaf already mentioned one should implement a file similar to
https://github.com/lab-cosmo/chemiscope/blob/main/python/chemiscope/structures/_ase.py
A very useful additional parameter to be added, is an option to slice
the frames to be shown. Since in MDAnalysis, the whole trajectory information is contained in a single object, it will require this additional parameter to allow users to select which frames they want to show. I think, this might be integrated globally for all supported frames object to maintain consistency
After a possible integration we can also promote chemiscope on the MDAnalysis website :-)