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.

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condapack @ 66d2487 (earliest) Created 29th Sep 2021 at 09:21 by Stian Soiland-Reyes

links back to jupyter version

Frozen condapack 66d2487
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Adam Hospital, Pau Andrio


Views: 347

Created: 29th Sep 2021 at 09:21

Last used: 28th Nov 2022 at 05:58

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