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

Workflow Type: PyCOMPSs

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 17th Nov 2021 at 15:23 by Stian Soiland-Reyes

Added/updated 19 files


Open master 886ef59
help Creators and Submitter
Creators
Not specified
Additional credit

Adam Hospital, Pau Andrio

Submitter
Activity

Views: 267

Created: 17th Nov 2021 at 15:23

Last used: 1st Oct 2022 at 04:47

help Tags

This item has not yet been tagged.

help Attributions

None

Total size: 249 KB
Powered by
(v.1.12.2)
Copyright © 2008 - 2022 The University of Manchester and HITS gGmbH