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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 50 8

  2. gromacs-docker gromacs-docker Public

    Dockerfile for GROMACS

    Dockerfile 45 19

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

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

    Makefile 28 6

  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 17 6

  5. pymdsetup pymdsetup Public

    Python 9 1

  6. biobb_structure_checking biobb_structure_checking Public

    Python 9 1

Repositories

Showing 10 of 117 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 3 0 Updated Sep 12, 2024
  • bioexcel/biobb_structure_checking’s past year of commit activity
    Python 9 Apache-2.0 1 0 1 Updated Aug 14, 2024
  • bioexcel/utils_biobb’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Aug 12, 2024
  • biobb_workflows Public

    Global repository for all the BioExcel Building Blocks Workflows

    bioexcel/biobb_workflows’s past year of commit activity
    Common Workflow Language 3 2 0 0 Updated Aug 8, 2024
  • biobb_wf_pmx_tutorial Public

    This tutorial aims to illustrate how to compute a fast-growth mutation free energy calculation, step by step, using the BioExcel Building Blocks library (biobb).

    bioexcel/biobb_wf_pmx_tutorial’s past year of commit activity
    HTML 1 Apache-2.0 1 0 0 Updated Jul 31, 2024
  • galaxy-tools-compchem Public Forked from galaxycomputationalchemistry/galaxy-tools-compchem

    📣 Galaxy Tools for Computational Chemistry

    bioexcel/galaxy-tools-compchem’s past year of commit activity
    Python 0 Apache-2.0 16 0 0 Updated Jul 22, 2024
  • biobb_community_wfs Public

    Repository for all the community BioExcel Building Blocks Workflows

    bioexcel/biobb_community_wfs’s past year of commit activity
    0 0 0 0 Updated Jul 22, 2024
  • biobb_dna Public

    Biobb_dna is the Biobb module collection to perform analyses and transformations on nucleic acid trajectories and helical parameter data.

    bioexcel/biobb_dna’s past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Jul 19, 2024
  • biobb_chemistry Public

    Biobb_chemistry is the Biobb module collection to perform chemistry over molecular dynamics simulations.

    bioexcel/biobb_chemistry’s past year of commit activity
    Python 4 Apache-2.0 1 0 0 Updated Jul 16, 2024
  • biobb_model Public

    Biobb_model is the Biobb module collection to check and model 3d structures, create mutations or reconstruct missing atoms.

    bioexcel/biobb_model’s past year of commit activity
    Python 1 Apache-2.0 1 2 0 Updated Jul 4, 2024