Workflows
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Workflow type
COMP Superscalar1
Tag
BioBB1
GROMACS1
molecular dynamics1
Submitter
Stian Soiland-Reyes1
Team
BioBB Building Blocks1
Space
BioExcel1
Creator
Pau Andrio1
Adam Hospital1
Collection
BioExcel Building Blocks (BioBB) Protein MD Setup Tutorials1
Scientific disciplines
Biochemistry, Genetics and Molecular Biology1
Maturity
Stable1
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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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