-
I expect this to require changes to the theme -- opened #32.
Repos:
- [x] core: https://github.com/lilyminium/mdanalysis/tree/switch-docs-theme
- [x] user guide: https://github.com/MDAnalysis/UserGui…
-
Hello,
I'm having a problem visualizing a pdb:
![image](https://user-images.githubusercontent.com/27727343/94010635-7d7d8d00-fda6-11ea-9b61-a93b91e7e044.png)
As you can see the file is visible thr…
-
Trajectory recordings in which the topology change cannot be read by `narupa-mdanalysis`. Such changes occur for instance when a simulation another loaded by the server; a feature heavily used by @rho…
-
## Expected behavior ##
The H5MD standard defines two main ways to define [observables](https://www.nongnu.org/h5md/h5md.html#observables-group). Either directly as group below the root `observable…
-
## Expected behavior ##
I want to install full MDAnalysis package from `dask-0` branch on macOS laptop.
## Actual behavior ##
I get following log:
```
❯ uv pip install './package[all]'
…
-
See: https://github.com/MDAnalysis/mdanalysis/issues/1933
-
Now when we go through the trajectory using MDAnalysis, we use TIMELEFTOUT starting from 0 time. And trajectory can have starting time 120 ns for example. And TIMELEFTOUT 50 means that it will actuall…
-
Show how to create custom segid identifiers (so that one can write a PDB file with custom ChainIDs).
See also https://github.com/MDAnalysis/mdanalysis/issues/1105 and https://github.com/MDAnalysis/…
-
Hello,
I'm running rotamerConvolveMD 1.3.0 with Window.
I got the following error when trying to run convolve-mtss-rotamers.py. The script run fine if the --useNoelectron option is added though.
…
-
## Is your feature request related to a problem? ##
Dear developers,
I would like to suggest adding parallel computing for water dynamics analysis. In https://docs.mdanalysis.org/2.4.1/_modul…