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Happy new year and thank you for quickly addressing the previous issue with the importing of VDW radii!
While importing XTC files with a TPR file as a topology file, MDanalysis also has useful "bonds" information. I noticed the load_trajectory function has include_bonds = False, but it's never used inside the function.
To have the correct bonds information, it's sufficient to change around line 44 to:
By doing so I was able to load a TPR+XTC trajectory of a protein with proper bond data, which is quicker and "more precise" than having to calculate bonds for each frame based on distance.
The text was updated successfully, but these errors were encountered:
Ah excellent! I have been meaning to look into the bonds for the MDAnalysis import, but hadnt spent the time and I didnt realise it would be so simple.
If you want to open a pull request i could accept it through that, or i could make the changes as well. thanks for looking into it!
Happy new year and thank you for quickly addressing the previous issue with the importing of VDW radii!
While importing XTC files with a TPR file as a topology file, MDanalysis also has useful "bonds" information. I noticed the
load_trajectory
function hasinclude_bonds = False
, but it's never used inside the function.To have the correct bonds information, it's sufficient to change around line 44 to:
By doing so I was able to load a TPR+XTC trajectory of a protein with proper bond data, which is quicker and "more precise" than having to calculate bonds for each frame based on distance.
The text was updated successfully, but these errors were encountered: