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marrink-lab / MDVoxelSegmentation

A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.
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DMAnalysis based frame selection and input #4

Closed BartBruininks closed 5 years ago

BartBruininks commented 5 years ago

Make MDAnalysis the basic frame input for clustering and ensure the resid/name etc can be used later on on the found clusters. Also be able to write the clusters as MDA frames/selections.

BartBruininks commented 5 years ago

Works as intended. All inputs for functions are now atomgroups, residuegroups and universes.