BioExcel

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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 69 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 45 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 3