Extract Short Trajectory MD Results for Download [Utility]ΒΆ
Purpose:
This Floe extracts useful results generated from the Analysis floes for protein-ligand MD.
Method Recommendations/Requirements:
Required input is a Dataset output by the Analysis floes:
Analyze Protein-Ligand MD
Short Trajectory MD with Analysis
Expertise Level:
Regular
Compute Resource:
Minimal
Keywords:
Utility
Related Floes:
Analyze Protein-Ligand MD
Short Trajectory MD with Analysis
This Floe extracts useful results generated from the Short Trajectory MD with Analysis floe. The protein, ligand and binding site water trajectories are extracted with the protein and ligand average and median clusters. Also the generated HTML Floe report is saved. The MD Data is uploaded as a .tar.gz file to S3 and it is available under the Files UI tab in Orion with the user-selected file name.
Promoted Parameters
fail (dataset_out) : Fail Data Set in (data_source) : The Dataset produced by MD Analysis out_file_name (string) : Output File nameDefault: md_data.tar.gz