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@bioexcel

BioExcel

Center of Excellence for Computational Biomolecular Research

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  1. biobb biobb Public

    Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

    Python 68 10

  2. gromacs-docker gromacs-docker Public

    Dockerfile for GROMACS

    Dockerfile 52 25

  3. gromacs-2022-cp2k-tutorial gromacs-2022-cp2k-tutorial Public

    Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface

    Makefile 43 9

  4. cp2K_qmmm_tutorials_for_biological_simulations cp2K_qmmm_tutorials_for_biological_simulations Public

    Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.

    Jupyter Notebook 26 8

  5. biobb_amber biobb_amber Public

    Biobb_amber is a BioBB category for AMBER MD package.

    Python 15 4

  6. biobb_structure_checking biobb_structure_checking Public

    Python 13 2

Repositories

Showing 10 of 127 repositories
  • biobb_common Public

    Biobb_common is the base package required to use the biobb packages.

    bioexcel/biobb_common's past year of commit activity
    Python 0 Apache-2.0 1 1 0 Updated Oct 9, 2026
  • biobb_structure_checking Public
    bioexcel/biobb_structure_checking's past year of commit activity
    Python 13 Apache-2.0 2 3 1 Updated Oct 9, 2026
  • biobb_workflows Public

    Global repository for all the BioExcel Building Blocks Workflows

    bioexcel/biobb_workflows's past year of commit activity
    Common Workflow Language 8 4 0 0 Updated Oct 8, 2026
  • biobb_cmip Public
    bioexcel/biobb_cmip's past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Oct 6, 2026
  • biobb_amber Public

    Biobb_amber is a BioBB category for AMBER MD package.

    bioexcel/biobb_amber's past year of commit activity
    Python 15 Apache-2.0 4 2 0 Updated Oct 6, 2026
  • biobb_godmd Public

    biobb_godmd is a BioBB category for the GOdMD tool

    bioexcel/biobb_godmd's past year of commit activity
    Python 0 Apache-2.0 0 1 0 Updated Oct 2, 2026
  • biobb_wf_flexdyn Public

    This tutorial aims to illustrate the process of generating protein conformational ensembles from 3D structures and analysing its molecular flexibility, step by step, using the BioExcel Building Blocks library (biobb).

    bioexcel/biobb_wf_flexdyn's past year of commit activity
    HTML 2 Apache-2.0 0 0 0 Updated Sep 30, 2026
  • biobb_wf_flexserv Public

    This tutorial aims to illustrate the process of generating protein conformational ensembles from 3D structures and analysing its molecular flexibility, step by step, using the BioExcel Building Blocks library (biobb).

    bioexcel/biobb_wf_flexserv's past year of commit activity
    HTML 3 Apache-2.0 1 0 0 Updated Sep 30, 2026
  • biobb_wf_virtual-screening Public

    This tutorials aim to illustrate the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb).

    bioexcel/biobb_wf_virtual-screening's past year of commit activity
    HTML 7 Apache-2.0 5 0 0 Updated Sep 30, 2026
  • biobb_wf_structure_checking Public

    This tutorial aims to illustrate the process of checking a molecular structure before using it as an input for a Molecular Dynamics simulation using the BioExcel Building Blocks library (biobb).

    bioexcel/biobb_wf_structure_checking's past year of commit activity
    HTML 0 Apache-2.0 0 0 0 Updated Sep 30, 2026
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