Protein MD Setup HPC tutorial using BioExcel Building Blocks (biobb) in PyCOMPSs
Version 1

Workflow Type: COMPSs
Stable

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.

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Version 1 (earliest) Created 29th Sep 2021 at 09:26 by Stian Soiland-Reyes

Added/updated 17 files


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Citation
Soiland-Reyes, S., Andrio, P., & Hospital, A. (2021). Protein MD Setup HPC tutorial using BioExcel Building Blocks (biobb) in PyCOMPSs. WorkflowHub. https://doi.org/10.48546/WORKFLOWHUB.WORKFLOW.200.1
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Views: 1855   Downloads: 153

Created: 29th Sep 2021 at 09:26

Last updated: 29th Sep 2021 at 09:26

Total size: 213 KB
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