| @id | ./ |
|---|---|
| name [?] | Protein MD Setup HPC tutorial using BioExcel Building Blocks (biobb) in PyCOMPSs |
| @type | Dataset |
| description [?] | This PyCOMPSs workflow tutorial aims to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) in PyCOMPSs for execution on HPC. Three variants of the MD Setup workflows are included, supporting a list of structures, a list of mutations, or a cumulative set of mutations. |
| datePublished [?] | 2021-09-28T17:27:00+0100 |
| author [?] | |
| citation [?] | BioExcel Building Blocks, a software library for interoperable biomolecular simulation workflows |
| contactPoint [?] | biobb forum at ask.bioexcel.eu |
| hasPart [?] | |
| identifier [?] | https://doi.org/10.48546/workflowhub.workflow.200.1 |
| license [?] | Apache License 2.0 |
| mainEntity [?] | md_list.py |
| publisher [?] | Molecular Modeling and Bioinformatics unit |
| url [?] | https://github.com/bioexcel/biobb_hpc_workflows |
| Items that reference this one | |
| about [?] | ro-crate-metadata.json |