2 items tagged with 'GROMACS'.
Lysozyme in Water simplest version, from COMPSs Tutorial. The original idea of this worklfow comes from http://www.mdtutorials.com/gmx/lysozyme/index.html
Creators: Javier Conejero, Justin Lemkul
Submitter: Raül Sirvent
Created: 20th Jul 2022 at 11:53, Last updated: 20th Jul 2022 at 15:12
Views: 781, Downloads: 0
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.
Creators: Adam Hospital, Pau Andrio
Submitter: Stian Soiland-Reyes
Created: 29th Sep 2021 at 09:26, Last updated: 29th Sep 2021 at 09:26
Views: 1118, Downloads: 11