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 @ 53958e7 (earliest) Created 9th Nov 2021 at 14:28 by Stian Soiland-Reyes

mpirun + task_timeout params added

Frozen condapack 53958e7
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Adam Hospital, Pau Andrio


Views: 344

Created: 9th Nov 2021 at 14:28

Last used: 7th Dec 2022 at 02:47

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