Protein Ligand Complex MD Setup tutorial using BioExcel Building Blocks (biobb)
Based on the official GROMACS tutorial.
This tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb). The particular example used is the T4 lysozyme L99A/M102Q protein (PDB code 3HTB), in complex with the 2-propylphenol small molecule (3-letter Code JZ4).
Copyright & Licensing
Licensed under the Apache License 2.0, see the file LICENSE for details.
Created: 17th Mar 2022 at 09:57
Last updated: 24th Mar 2022 at 09:31
Last used: 28th Jun 2022 at 16:04