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BradyAJohnston / MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.
https://bradyajohnston.github.io/MolecularNodes/
GNU General Public License v3.0
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Colour by chain etc after import via molecular dynamics #635

Open co2e14 opened 1 week ago

co2e14 commented 1 week ago

When importing a MD run, information on the chain etc is lost so colouring by chain is not possible.

Is there a possibility to keep the information to allow selections based on PDB properties?

co2e14 commented 1 week ago

I believe this is only when the trajectory file is .dcd so that may be the workaround, to output as multi-pdb.

BradyAJohnston commented 1 week ago

The trajectory format (.dcd / other) shouldn't affect it - the topology file should define that information.

If the information is being parsed by MDAnalysis but not showing up in Molecular Nodes when imported, if you could provide some example files to debug that would be great.

If it is being parsed into MDAnalysis, you can create custom selections using the MDA selection language