1 item tagged with 'GROMACS'.
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.
Created: 29th Sep 2021 at 09:26, Last updated: 29th Sep 2021 at 09:26