Analysis using MDAnalysis 1.0
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Download RO-CrateAnalysis of MD trajectories using MDAnalysis, generating a Ramachandran plot and various timeseries.
Associated Tutorial
This workflows is part of the tutorial Analysis using MDAnalysis, available in the GTN
Features
- Includes Galaxy Workflow Tests
Thanks to...
Tutorial Author(s): Christopher Barnett, Tharindu Senapathi, Simon Bray, Nadia Goué
Workflow Author(s): Chris Barnett
Inputs
| ID | Name | Description | Type |
|---|---|---|---|
| DCD input | #main/DCD input | DCD input |
|
| PDB input | #main/PDB input | PDB input |
|
Steps
| ID | Name | Description |
|---|---|---|
| 2 | RDF Analysis | toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_rdf/mdanalysis_rdf/0.19 |
| 3 | Cosine Content | toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_cosine_analysis/mdanalysis_cosine_analysis/0.19 |
| 4 | Ramachandran Plots | toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_ramachandran_plot/mdanalysis_ramachandran_plot/0.1.3 |
| 5 | Distance Analysis | toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_distance/mdanalysis_distance/0.19 |
| 6 | Dihedral Analysis | toolshed.g2.bx.psu.edu/repos/chemteam/mdanalysis_dihedral/mdanalysis_dihedral/0.19 |
Outputs
| ID | Name | Description | Type |
|---|---|---|---|
| Cosine Content plot | #main/Cosine Content plot | n/a |
|
| Cosine Content raw data | #main/Cosine Content raw data | n/a |
|
| Dihedral Analysis plot | #main/Dihedral Analysis plot | n/a |
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| Dihedral Analysis raw data | #main/Dihedral Analysis raw data | n/a |
|
| Distance Analysis plot | #main/Distance Analysis plot | n/a |
|
| Distance Analysis raw data | #main/Distance Analysis raw data | n/a |
|
| RDF Analysis plot | #main/RDF Analysis plot | n/a |
|
| RDF Analysis raw data | #main/RDF Analysis raw data | n/a |
|
| Ramachandran Plot | #main/Ramachandran Plot | n/a |
|
| Ramachandran Plot raw data | #main/Ramachandran Plot raw data | n/a |
|
Version History
1.0 (earliest) Created 25th Jun 2024 at 11:00 by Helena Rasche
Added/updated 4 files
Open
masterf2ec202
Creators and Submitter
Views: 326 Downloads: 81
Created: 25th Jun 2024 at 11:00
Last updated: 25th Jun 2024 at 11:00
AttributionsNone
Related items
https://orcid.org/0000-0001-9760-8992
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