AMBER Protein MD Setup tutorials using BioExcel Building Blocks (biobb)

Based on the official GROMACS tutorial.

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This tutorials aim to illustrate the process of setting up a simulation system containing a protein, step by step, using the BioExcel Building Blocks library (biobb) wrapping the Ambertools MD package.

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Settings

Biobb modules used

• biobb_io: Tools to fetch biomolecular data from public databases.
• biobb_amber: Tools to setup and run Molecular Dynamics simulations using the Ambertools MD package.
• biobb_analysis: Tools to analyse Molecular Dynamics trajectories.
• biobb_structure_utils: Tools to modify or extract information from a PDB structure file.
• biobb_chemistry: Tools to to perform chemical conversions.

Auxiliary libraries used

• jupyter: Free software, open standards, and web services for interactive computing across all programming languages.
• plotly: Python interactive graphing library integrated in Jupyter notebooks.
• nglview: Jupyter/IPython widget to interactively view molecular structures and trajectories in notebooks.
• simpletraj: Lightweight coordinate-only trajectory reader based on code from GROMACS, MDAnalysis and VMD.
• gfortran: Fortran 95/2003/2008/2018 compiler for GCC, the GNU Compiler Collection.
• libgfortran5: Fortran compiler and libraries from the GNU Compiler Collection.

Conda Installation

git clone https://github.com/bioexcel/biobb_wf_amber_md_setup.git
cd biobb_wf_amber_md_setup
conda env create -f conda_env/environment.yml
conda activate biobb_AMBER_MDsetup_tutorials

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Launch

Protein MD Setup tutorial

jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup/biobb_amber_setup_notebook.ipynb

Protein-Ligand Complex MD Setup tutorial

jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_lig/biobb_amber_complex_setup_notebook.ipynb

Constant pH MD Setup tutorial

jupyter-notebook biobb_wf_amber_md_setup/notebooks/mdsetup_ph/biobb_amber_CpHMD_notebook.ipynb

ABC MD Setup tutorial

jupyter-notebook biobb_wf_amber_md_setup/notebooks/abcsetup/biobb_amber_ABC_setup.ipynb

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Tutorials

Click here to view tutorials in Read the Docs

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Version

2024.1 Release

Copyright & Licensing

This software has been developed in the MMB group at the BSC & IRB for the European BioExcel, funded by the European Commission (EU H2020 823830, EU H2020 675728).

• (c) 2015-2024 Barcelona Supercomputing Center
• (c) 2015-2024 Institute for Research in Biomedicine

Licensed under the Apache License 2.0, see the file LICENSE for details.