Convert MD Analysis results to Cluster-Centric Dataset [Utility]ΒΆ
Purpose:
This Floe postprocesses a Dataset from protein-ligand MD analysis to convert it into a cluster-centric dataset suitable to be used as input to other floes.
Method Recommendations/Requirements:
Input is an output dataset from a protein-ligand MD analysis floe: * Short Trajectory MD with Analysis * Analyze Protein-Ligand MD
Limitations
The resulting cluster-centric dataset is not intrinsically ordered by ligand, but this can be done in the spreadsheet of the Analyze page.
Expertise Level:
Regular
Compute Resource:
Minimal
Keywords:
Utility
Related Floes:
Analyze Protein-Ligand MD [MDAnalysis]
Short Trajectory MD with Analysis [MDPrep] [MD]
The results datasets output from the protein-ligand MD analysis floes is ligand-centric, containing cluster information inside. To be able to select specific clusters to carry forward as input to another floe, this ligand centric dataset must be converted by this floe into a cluster-centric dataset.
Promoted Parameters
fail (dataset_out) : Fail Data Set out (dataset_out) : Cluster Dataset Writer in (data_source) : Input Dataset from MD Analysis