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

Workflow Type: PyCOMPSs
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.

Version History

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

Added/updated 17 files


Open master d1fe585
help Creators and Submitter
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
Activity

Views: 839   Downloads: 9

Created: 29th Sep 2021 at 09:26

Last updated: 29th Sep 2021 at 09:26

Last used: 8th Dec 2022 at 14:43

Total size: 213 KB
Powered by
(v.1.12.3)
Copyright © 2008 - 2022 The University of Manchester and HITS gGmbH

By continuing to use this site you agree to the use of cookies