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Hi all. I am currently a Google Summer of Code Scholar working with MDAnalysis. My project involves the creation of a converter to convert between OpenBabel OBMols and MDAnalysis Universes. I am worki…
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https://www.mdanalysis.org/2020/03/09/on-the-fly-transformations/
For example, with the function unwrap (https://docs.mdanalysis.org/1.0.0/documentation_pages/transformations/wrap.html#MDAnalysis.tra…
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Getting errors when trying to hide solvent molecules
``` MDAnalysis.coordinates.timestep import Timestep ```
gives the error
ModuleNotFoundError: No module named 'MDAnalysis.coordinates.time…
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We are not catching NaNs the same way as MDAnalysis is here for dihedrals, where the atan2 input is 0/0
The NaN bit may be being set correctly, but we are just not catching it
https://github.c…
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Files from https://acs.figshare.com/articles/dataset/Small_Molecule_Solvation_Free_Energy_Enhanced_Conformational_Sampling_Using_Expanded_Ensemble_Molecular_Dynamics_Simulation/2615170 have some issue…
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Similar to #35 : For [MDAnalysis/mdanalysis](https://github.com/MDAnalysis/mdanalysis), the [depsy report for mdanalysis](http://depsy.org/package/python/MDAnalysis) only credits the founding author […
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**Describe the bug**
Instructions for installing from source (ie the develop branch) are not up to date. https://userguide.mdanalysis.org/stable/contributing_code.html
This makes it difficult to o…
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Hi wonderful OpenBabel contributors,
We at the[ MDAnalysis project](https://www.mdanalysis.org/) are developing an OpenBabel to MDAnalysis [converter](https://github.com/MDAnalysis/mda-openbabel-co…
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At least two repeated CI runs for propkatraj have failed.
Here is the last recorded status of the tests:
- installing python: passed
- installing the mdakit: passed
- installing mdanalysis: pass…
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The first step of this OpenBabel converter will be to convert OpenBabel OBMols to MDAnalysis AtomGroups. This will enable the indirect parsing of over 100 file types into a format that MDAnalysis tool…